4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide

C9H6ClN5O3 — CID 920358

IUPAC4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN5O3/c10-7-2-1-6(3-8(7)15(17)18)9(16)13-14-4-11-12-5-14/h1-5H,(H,13,16)
InChIKeyLLLUCSJQSSEMDA-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.22
Rot. Bonds3

About 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide

4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 920358) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID920358
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC Name4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN5O3/c10-7-2-1-6(3-8(7)15(17)18)9(16)13-14-4-11-12-5-14/h1-5H,(H,13,16)
InChIKeyLLLUCSJQSSEMDA-UHFFFAOYSA-N
XLogP1.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 920358) is 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is LLLUCSJQSSEMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-7-2-1-6(3-8(7)15(17)18)9(16)13-14-4-11-12-5-14/h1-5H,(H,13,16).
What are the key properties of 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 267.63 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 920358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).