(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone

C9H6Cl2N4O — CID 888175

IUPAC(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeyIJJXSBGFULLGFW-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.86
Rot. Bonds1

About (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone (PubChem CID 888175) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone
PubChem CID888175
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeyIJJXSBGFULLGFW-UHFFFAOYSA-N
XLogP1.86
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone 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 (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone (CID 888175) is (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone is Nc1nncn1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone?
The InChIKey is IJJXSBGFULLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone has a molecular weight of 257.08 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 888175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).