2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine

C11H15N5 — CID 62118995

IUPAC2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(NCc2nncn2C)ccc1N
InChIInChI=1S/C11H15N5/c1-8-5-9(3-4-10(8)12)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6,12H2,1-2H3
InChIKeyKWSXKAXXKQCQBG-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.32
Rot. Bonds3

About 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine

2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine (PubChem CID 62118995) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
PubChem CID62118995
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(NCc2nncn2C)ccc1N
InChIInChI=1S/C11H15N5/c1-8-5-9(3-4-10(8)12)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6,12H2,1-2H3
InChIKeyKWSXKAXXKQCQBG-UHFFFAOYSA-N
XLogP1.32
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine 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 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine (CID 62118995) is 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine is Cc1cc(NCc2nncn2C)ccc1N.
What is the InChIKey of 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine?
The InChIKey is KWSXKAXXKQCQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-8-5-9(3-4-10(8)12)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6,12H2,1-2H3.
What are the key properties of 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine?
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 62118995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).