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Summary Geometry Related PDB entries

T30

Summary

Name:	3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
Formula:	C21 H19 F4 N3 O
Formal charge:	0
Formula weight:	405.389 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
OpenEye OEToolkits	1.5.0	3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4
SMILES_CANONICAL	CACTVS	3.341	CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4
SMILES	CACTVS	3.341	CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
InChIKey	InChI	1.03	BDLBQEJTZWWSND-UHFFFAOYSA-N

249697

PDB entries from 2026-02-25

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