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

C9H6ClN5O3 — CID 743674

IUPAC4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-6-1-2-7(8(3-6)15(17)18)9(16)13-14-4-11-12-5-14/h1-5H,(H,13,16)
InChIKeyXVKSJPUQEHIEFM-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.22
Rot. Bonds3

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

4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 743674) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID743674
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC Name4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-6-1-2-7(8(3-6)15(17)18)9(16)13-14-4-11-12-5-14/h1-5H,(H,13,16)
InChIKeyXVKSJPUQEHIEFM-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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Related Compounds

4-chloro-3-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 920358
4-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 693932
2-chloro-4-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 814690
4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 743458
4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3108184
(3-amino-4H-1,2,4-triazol-4-yl)(4-chloro-2-nitrophenyl)methanone
CID 891367
3-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 840002
1-(2-nitrobenzoyl)-1H-1,2,4-triazol-3-amine
CID 2737697
2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
CID 3499958
4-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
CID 3503275
2-chloro-5-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 3616581
3-Methyl-2-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 4108897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 743674) is 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is XVKSJPUQEHIEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-6-1-2-7(8(3-6)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-2-nitro-N-(1,2,4-triazol-4-yl)benzamide?
4-chloro-2-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-2-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 743674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).