1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole

C20H22ClF3N6O — CID 166324104

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C3CCC(C)CC3)nc2Cn2cc(C(F)(F)F)nn2)cc1Cl
InChIInChI=1S/C20H22ClF3N6O/c1-12-3-5-13(6-4-12)19-25-18(11-29-10-17(26-28-29)20(22,23)24)30(27-19)14-7-8-16(31-2)15(21)9-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyAQSPIRWHDOPHAO-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.88
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole

1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole (PubChem CID 166324104) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole
PubChem CID166324104
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C3CCC(C)CC3)nc2Cn2cc(C(F)(F)F)nn2)cc1Cl
InChIInChI=1S/C20H22ClF3N6O/c1-12-3-5-13(6-4-12)19-25-18(11-29-10-17(26-28-29)20(22,23)24)30(27-19)14-7-8-16(31-2)15(21)9-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyAQSPIRWHDOPHAO-UHFFFAOYSA-N
XLogP4.88
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole (CID 166324104) is 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole is COc1ccc(-n2nc(C3CCC(C)CC3)nc2Cn2cc(C(F)(F)F)nn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole?
The InChIKey is AQSPIRWHDOPHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c1-12-3-5-13(6-4-12)19-25-18(11-29-10-17(26-28-29)20(22,23)24)30(27-19)14-7-8-16(31-2)15(21)9-14/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole?
1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole has a molecular weight of 454.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 166324104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).