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

C9H10N4 — CID 75466424

IUPAC4-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnc(-c2ccc(N)cc2)n1
InChIInChI=1S/C9H10N4/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3
InChIKeyIXSGNFQPJQSJJS-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.06
Rot. Bonds1

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

4-(1-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 75466424) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 4-(1-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(1-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID75466424
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name4-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnc(-c2ccc(N)cc2)n1
InChIInChI=1S/C9H10N4/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3
InChIKeyIXSGNFQPJQSJJS-UHFFFAOYSA-N
XLogP1.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
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 4-(1-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(1-methyl-1,2,4-triazol-3-yl)aniline (CID 75466424) is 4-(1-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(1-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(1-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-(1-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is IXSGNFQPJQSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3.
What are the key properties of 4-(1-methyl-1,2,4-triazol-3-yl)aniline?
4-(1-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 174.21 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 75466424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).