3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole

C18H18ClN3 — CID 135019292

IUPAC3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C18H18ClN3/c1-13(2)12-17-20-18(14-8-10-15(19)11-9-14)21-22(17)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyNPVKESNYEBPINO-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.79
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole

3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole (PubChem CID 135019292) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole
PubChem CID135019292
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C18H18ClN3/c1-13(2)12-17-20-18(14-8-10-15(19)11-9-14)21-22(17)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyNPVKESNYEBPINO-UHFFFAOYSA-N
XLogP4.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate
CID 71321866
5-(4-chlorophenyl)-3-methyl-1-phenyl-1,2,4-triazole
CID 13163603
3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole
CID 167431729
N-[[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 46987299
2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 54073695
[2-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]phenyl]phosphane
CID 145325422
5-(4-chlorophenyl)-1-phenyl-1,2,4-triazole
CID 13171070
5-bromo-3-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrazole
CID 10363697
5-chloro-3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 70372932
N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 167754824
2-(4-chlorophenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 151473661
3-(4-chlorophenyl)-1-phenylindazole
CID 102190683

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole (CID 135019292) is 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole is CC(C)Cc1nc(-c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole?
The InChIKey is NPVKESNYEBPINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-13(2)12-17-20-18(14-8-10-15(19)11-9-14)21-22(17)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole has a molecular weight of 311.82 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-methylpropyl)-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 135019292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).