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

C9H6ClN5O3 — CID 891367

IUPAC(3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-5-1-2-6(7(3-5)15(17)18)8(16)14-4-12-13-9(14)11/h1-4H,(H2,11,13)
InChIKeyUUQOISRLLWGKML-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.11
Rot. Bonds2

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

(3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone (PubChem CID 891367) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone
PubChem CID891367
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-5-1-2-6(7(3-5)15(17)18)8(16)14-4-12-13-9(14)11/h1-4H,(H2,11,13)
InChIKeyUUQOISRLLWGKML-UHFFFAOYSA-N
XLogP1.11
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone (CID 891367) is (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone is Nc1nncn1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is UUQOISRLLWGKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-5-1-2-6(7(3-5)15(17)18)8(16)14-4-12-13-9(14)11/h1-4H,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone has a molecular weight of 267.63 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 891367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).