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

C15H9ClFN5O3 — CID 24980967

IUPACN-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN5O3/c16-10-2-3-11(17)12(6-10)20-15(23)9-1-4-13(14(5-9)22(24)25)21-8-18-7-19-21/h1-8H,(H,20,23)
InChIKeyJDSLXLBKMNUMPA-UHFFFAOYSA-N
MW361.72 g/mol
LogP3.22
Rot. Bonds4

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

N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24980967) has the molecular formula C15H9ClFN5O3 and a molecular weight of 361.72 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24980967
Molecular FormulaC15H9ClFN5O3
Molecular Weight361.72 g/mol
Exact Mass361.04
IUPAC NameN-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN5O3/c16-10-2-3-11(17)12(6-10)20-15(23)9-1-4-13(14(5-9)22(24)25)21-8-18-7-19-21/h1-8H,(H,20,23)
InChIKeyJDSLXLBKMNUMPA-UHFFFAOYSA-N
XLogP3.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 53.22
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

N-(4-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 1473795
4-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2330456
N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 3818974
2-chloro-4-fluoro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24399068
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(3-Chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24816819
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979155
N'-(4-methylbenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979161
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979164

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24980967) is N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JDSLXLBKMNUMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5O3/c16-10-2-3-11(17)12(6-10)20-15(23)9-1-4-13(14(5-9)22(24)25)21-8-18-7-19-21/h1-8H,(H,20,23).
What are the key properties of N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 361.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24980967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).