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

C13H12ClN7 — CID 62863026

IUPAC4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCc1ccccc1CNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C13H12ClN7/c1-9-4-2-3-5-10(9)6-16-12-18-11(14)19-13(20-12)21-8-15-7-17-21/h2-5,7-8H,6H2,1H3,(H,16,18,19,20)
InChIKeyYTQCXWNJPNCOLG-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.03
Rot. Bonds4

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

4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62863026) has the molecular formula C13H12ClN7 and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62863026
Molecular FormulaC13H12ClN7
Molecular Weight301.74 g/mol
Exact Mass301.08
IUPAC Name4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCc1ccccc1CNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C13H12ClN7/c1-9-4-2-3-5-10(9)6-16-12-18-11(14)19-13(20-12)21-8-15-7-17-21/h2-5,7-8H,6H2,1H3,(H,16,18,19,20)
InChIKeyYTQCXWNJPNCOLG-UHFFFAOYSA-N
XLogP2.03
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62863026) is 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Cc1ccccc1CNc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YTQCXWNJPNCOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7/c1-9-4-2-3-5-10(9)6-16-12-18-11(14)19-13(20-12)21-8-15-7-17-21/h2-5,7-8H,6H2,1H3,(H,16,18,19,20).
What are the key properties of 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 301.74 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62863026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).