Standard InChI: InChI=1S/C22H16ClF4N3OS/c1-11-12(2)19(32-18(11)13-7-9-14(10-8-13)31-22(25,26)27)21-28-20(29-30(21)3)17-15(23)5-4-6-16(17)24/h4-10H,1-3H3
Standard InChI Key: IFUYJKNOUHAYGS-UHFFFAOYSA-N
Associated Targets(non-human)
Bemisia tabaci 599 Activities
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Trichoplusia ni 986 Activities
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Spodoptera exigua 540 Activities
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Heliothis virescens 272 Activities
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Tetranychus urticae 2600 Activities
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Aphis gossypii 526 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 481.90
Molecular Weight (Monoisotopic): 481.0639
AlogP: 7.19
#Rotatable Bonds: 4
Polar Surface Area: 39.94
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 8.57
CX LogD: 8.57
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.29
Np Likeness Score: -1.27
References
1.Cudworth DP, Hegde VB, Yap MC, Guenthenspberger KA, Hamilton CT, Pechacek JT, Johnson PL, Bis SJ, Tisdell FE, Dripps JE, Bruce TJ, Dintenfass LP, Gifford JM, Karr LL, Kempe MK, McCormick DC, Schoonover JR.. (2007) Structure-activity relationship development of dihaloaryl triazole compounds as insecticides and acaricides. 1. Phenyl thiophen-2-yl triazoles., 55 (18):[PMID:17696361][10.1021/jf071498s]
