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

C16H15ClN4 — CID 115943875

IUPAC[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H15ClN4/c1-11-7-8-12(9-14(11)17)16-20-19-15(10-18)21(16)13-5-3-2-4-6-13/h2-9H,10,18H2,1H3
InChIKeyRCPHUQFBJPSKLG-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.35
Rot. Bonds3

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

[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943875) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115943875
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H15ClN4/c1-11-7-8-12(9-14(11)17)16-20-19-15(10-18)21(16)13-5-3-2-4-6-13/h2-9H,10,18H2,1H3
InChIKeyRCPHUQFBJPSKLG-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

3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943836
[5-(3-fluoro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395836
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395824
[5-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395862
2-[[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21371475
[2-(3-chloro-4-methylphenyl)phenyl]methanamine
CID 115504087
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (CID 115943875) is [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is Cc1ccc(-c2nnc(CN)n2-c2ccccc2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RCPHUQFBJPSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-11-7-8-12(9-14(11)17)16-20-19-15(10-18)21(16)13-5-3-2-4-6-13/h2-9H,10,18H2,1H3.
What are the key properties of [5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-chloro-4-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-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).