(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone

C9H6BrClN4O — CID 974928

IUPAC(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone
SMILESNc1nncn1C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClN4O/c10-5-1-2-7(11)6(3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeySJQJDIGMZKYYOR-UHFFFAOYSA-N
MW301.53 g/mol
LogP1.96
Rot. Bonds1

About (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone (PubChem CID 974928) has the molecular formula C9H6BrClN4O and a molecular weight of 301.53 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone
PubChem CID974928
Molecular FormulaC9H6BrClN4O
Molecular Weight301.53 g/mol
Exact Mass299.94
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone
SMILESNc1nncn1C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClN4O/c10-5-1-2-7(11)6(3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeySJQJDIGMZKYYOR-UHFFFAOYSA-N
XLogP1.96
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 51.96
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)-(5-bromo-2-chlorophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone (CID 974928) is (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone is Nc1nncn1C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone?
The InChIKey is SJQJDIGMZKYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O/c10-5-1-2-7(11)6(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)-(5-bromo-2-chlorophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlorophenyl)methanone has a molecular weight of 301.53 g/mol, XLogP of 1.96, 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)-(5-bromo-2-chlorophenyl)methanone is sourced from PubChem (CID 974928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).