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

C12H13ClN4 — CID 82480439

IUPAC4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cc(N)ccc2Cl)nc1C1CC1
InChIInChI=1S/C12H13ClN4/c1-17-12(7-2-3-7)15-11(16-17)9-6-8(14)4-5-10(9)13/h4-7H,2-3,14H2,1H3
InChIKeyICXZBXWLIRAGJM-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.60
Rot. Bonds2

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

4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 82480439) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID82480439
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cc(N)ccc2Cl)nc1C1CC1
InChIInChI=1S/C12H13ClN4/c1-17-12(7-2-3-7)15-11(16-17)9-6-8(14)4-5-10(9)13/h4-7H,2-3,14H2,1H3
InChIKeyICXZBXWLIRAGJM-UHFFFAOYSA-N
XLogP2.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(5-cyclopropyl-1-methyl-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline (CID 82480439) is 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(-c2cc(N)ccc2Cl)nc1C1CC1.
What is the InChIKey of 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is ICXZBXWLIRAGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-17-12(7-2-3-7)15-11(16-17)9-6-8(14)4-5-10(9)13/h4-7H,2-3,14H2,1H3.
What are the key properties of 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline?
4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 248.72 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 82480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).