N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

C₁₅H₁₄ClN₅ — CID 106816674

About N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 106816674) has the molecular formula C₁₅H₁₄ClN₅ and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
• PubChem CID: 106816674
• Molecular Formula: C₁₅H₁₄ClN₅
• Molecular Weight: 299.77 g/mol
• Exact Mass: 299.09
• IUPAC Name: N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
• SMILES: Cc1ccc(CNc2cccnc2-n2cncn2)cc1Cl
• InChI: InChI=1S/C15H14ClN5/c1-11-4-5-12(7-13(11)16)8-19-14-3-2-6-18-15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3
• InChIKey: SPEHXHPJTKFZEH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 106816674) is N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is Cc1ccc(CNc2cccnc2-n2cncn2)cc1Cl.

What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The InChIKey is SPEHXHPJTKFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-11-4-5-12(7-13(11)16)8-19-14-3-2-6-18-15(14)21-10-17-9-20-21/h2-7,9-10,19H,8H2,1H3.

What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 299.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 106816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106816674 — identifiers, structure, computed properties (public domain)

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