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

C12H14ClN3 — CID 115395591

IUPAC3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3/c1-9(2)7-16-8-14-15-12(16)10-4-3-5-11(13)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyNNNVSELVVLRXGQ-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.25
Rot. Bonds3

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

3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395591) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395591
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3/c1-9(2)7-16-8-14-15-12(16)10-4-3-5-11(13)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyNNNVSELVVLRXGQ-UHFFFAOYSA-N
XLogP3.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238
3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301405
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115395591) is 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is NNNVSELVVLRXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9(2)7-16-8-14-15-12(16)10-4-3-5-11(13)6-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).