5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine

C16H16ClN5 — CID 130429151

IUPAC5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cccc(Cl)c1CNc1n[nH]c(-c2cccc(N)c2)n1
InChIInChI=1S/C16H16ClN5/c1-10-4-2-7-14(17)13(10)9-19-16-20-15(21-22-16)11-5-3-6-12(18)8-11/h2-8H,9,18H2,1H3,(H2,19,20,21,22)
InChIKeyZAOBYKPTJORGPB-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.63
Rot. Bonds4

About 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine

5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 130429151) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID130429151
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cccc(Cl)c1CNc1n[nH]c(-c2cccc(N)c2)n1
InChIInChI=1S/C16H16ClN5/c1-10-4-2-7-14(17)13(10)9-19-16-20-15(21-22-16)11-5-3-6-12(18)8-11/h2-8H,9,18H2,1H3,(H2,19,20,21,22)
InChIKeyZAOBYKPTJORGPB-UHFFFAOYSA-N
XLogP3.63
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 130429151) is 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine is Cc1cccc(Cl)c1CNc1n[nH]c(-c2cccc(N)c2)n1.
What is the InChIKey of 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ZAOBYKPTJORGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c1-10-4-2-7-14(17)13(10)9-19-16-20-15(21-22-16)11-5-3-6-12(18)8-11/h2-8H,9,18H2,1H3,(H2,19,20,21,22).
What are the key properties of 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 313.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).