3-(1-methyltriazol-4-yl)aniline

C9H10N4 — CID 89194018

IUPAC3-(1-methyltriazol-4-yl)aniline
SMILESCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C9H10N4/c1-13-6-9(11-12-13)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3
InChIKeyHXWYSLAMGOKXRR-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.06
Rot. Bonds1

About 3-(1-methyltriazol-4-yl)aniline

3-(1-methyltriazol-4-yl)aniline (PubChem CID 89194018) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)aniline
PubChem CID89194018
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name3-(1-methyltriazol-4-yl)aniline
SMILESCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C9H10N4/c1-13-6-9(11-12-13)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3
InChIKeyHXWYSLAMGOKXRR-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 3-(1-methyltriazol-4-yl)aniline?
The IUPAC name of 3-(1-methyltriazol-4-yl)aniline (CID 89194018) is 3-(1-methyltriazol-4-yl)aniline.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)aniline?
The canonical SMILES for 3-(1-methyltriazol-4-yl)aniline is Cn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)aniline?
The InChIKey is HXWYSLAMGOKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-13-6-9(11-12-13)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3.
What are the key properties of 3-(1-methyltriazol-4-yl)aniline?
3-(1-methyltriazol-4-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 3-(1-methyltriazol-4-yl)aniline is sourced from PubChem (CID 89194018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).