3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C9H10N4 — CID 23008673

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(N)c2)n[nH]1
InChIInChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyZULNBCXKBBLYRY-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.36
Rot. Bonds1

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 23008673) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID23008673
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(N)c2)n[nH]1
InChIInChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyZULNBCXKBBLYRY-UHFFFAOYSA-N
XLogP1.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 855888
5-(3-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3089590
3,5-Bis(3-aminophenyl)-4H-1,2,4-triazol-4-amine
CID 5302316
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
5-(4-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3858323
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
3-(5-Phenyl-4h-1,2,4-Triazol-3-Yl)aniline
CID 33779314
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 23008673) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(N)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is ZULNBCXKBBLYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 174.21 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 23008673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).