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

C9H7ClN4O — CID 892383

IUPAC(3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccccc1Cl
InChIInChI=1S/C9H7ClN4O/c10-7-4-2-1-3-6(7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13)
InChIKeyKUQKTSMLGPQNNE-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.20
Rot. Bonds1

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

(3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone (PubChem CID 892383) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone
PubChem CID892383
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccccc1Cl
InChIInChI=1S/C9H7ClN4O/c10-7-4-2-1-3-6(7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13)
InChIKeyKUQKTSMLGPQNNE-UHFFFAOYSA-N
XLogP1.20
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone (CID 892383) is (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone is Nc1nncn1C(=O)c1ccccc1Cl.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone?
The InChIKey is KUQKTSMLGPQNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-7-4-2-1-3-6(7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(2-chlorophenyl)methanone has a molecular weight of 222.64 g/mol, XLogP of 1.20, 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-chlorophenyl)methanone is sourced from PubChem (CID 892383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).