3-(1,2,4-triazol-1-ylmethyl)aniline

C9H10N4 — CID 6482004

IUPAC3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyLFINNEVQJQXPHN-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.91
Rot. Bonds2

About 3-(1,2,4-triazol-1-ylmethyl)aniline

3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 6482004) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID6482004
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyLFINNEVQJQXPHN-UHFFFAOYSA-N
XLogP0.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.91
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 3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)aniline (CID 6482004) is 3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)aniline is Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is LFINNEVQJQXPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2.
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)aniline?
3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 174.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 6482004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).