[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine

C16H15ClN4 — CID 115943836

IUPAC[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc(-c2nnc(CN)n2-c2ccccc2)c1Cl
InChIInChI=1S/C16H15ClN4/c1-11-6-5-9-13(15(11)17)16-20-19-14(10-18)21(16)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3
InChIKeyBHLDFMBAWQMCRY-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.35
Rot. Bonds3

About [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine

[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943836) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115943836
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc(-c2nnc(CN)n2-c2ccccc2)c1Cl
InChIInChI=1S/C16H15ClN4/c1-11-6-5-9-13(15(11)17)16-20-19-14(10-18)21(16)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3
InChIKeyBHLDFMBAWQMCRY-UHFFFAOYSA-N
XLogP3.35
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
[5-(2,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395828
[5-(2,3-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593888
3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397312
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 112606037
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (CID 115943836) is [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is Cc1cccc(-c2nnc(CN)n2-c2ccccc2)c1Cl.
What is the InChIKey of [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BHLDFMBAWQMCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-11-6-5-9-13(15(11)17)16-20-19-14(10-18)21(16)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3.
What are the key properties of [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 298.78 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).