1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone

C10H9ClN4O — CID 3461061

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone
SMILESNc1nncn1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyUPPSNNSEJKKZAJ-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.40
Rot. Bonds2

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone (PubChem CID 3461061) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone
PubChem CID3461061
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone
SMILESNc1nncn1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyUPPSNNSEJKKZAJ-UHFFFAOYSA-N
XLogP1.40
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone 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 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone (CID 3461061) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone is Nc1nncn1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone?
The InChIKey is UPPSNNSEJKKZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone has a molecular weight of 236.66 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3461061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).