4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H6ClN5O3 — CID 3108184

IUPAC4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN5O3/c10-6-2-1-5(3-7(6)15(17)18)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16)
InChIKeyQUWNRNGWDDNUFU-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.62
Rot. Bonds3

About 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 3108184) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID3108184
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC Name4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN5O3/c10-6-2-1-5(3-7(6)15(17)18)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16)
InChIKeyQUWNRNGWDDNUFU-UHFFFAOYSA-N
XLogP1.62
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-Chloro-5-nitro-N-(1H-1,2,4-triazol-3-yl)benzamide
CID 3108183
4-Chloro-N-{5,7-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-3-nitrobenzamide
CID 4610704
4-chloro-2-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 743674
Benzamide, 4-nitro-N-1H-1,2,4-triazol-3-yl-
CID 4522863
2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3108189
4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 3619113
2-Chloro-4-nitro-N-(1H-1,2,4-triazol-3-yl)benzamide
CID 3864729
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 672824
4-chloro-N-[(7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 1878252
4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 1878253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 3108184) is 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is QUWNRNGWDDNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-6-2-1-5(3-7(6)15(17)18)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16).
What are the key properties of 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 267.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 3108184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).