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

C15H8F3N5O3 — CID 17405243

IUPAC3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F3N5O3/c16-9-2-3-10(14(18)13(9)17)21-15(24)8-1-4-11(12(5-8)23(25)26)22-7-19-6-20-22/h1-7H,(H,21,24)
InChIKeyPRFDATGGIRIZDX-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.85
Rot. Bonds4

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

3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide (PubChem CID 17405243) has the molecular formula C15H8F3N5O3 and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
PubChem CID17405243
Molecular FormulaC15H8F3N5O3
Molecular Weight363.26 g/mol
Exact Mass363.06
IUPAC Name3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F3N5O3/c16-9-2-3-10(14(18)13(9)17)21-15(24)8-1-4-11(12(5-8)23(25)26)22-7-19-6-20-22/h1-7H,(H,21,24)
InChIKeyPRFDATGGIRIZDX-UHFFFAOYSA-N
XLogP2.85
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
4-imidazol-1-yl-3-nitro-N'-(2,3,4-trifluorophenyl)benzohydrazide
CID 56518476

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide (CID 17405243) is 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide.
What is the SMILES notation for 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The canonical SMILES for 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide is O=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The InChIKey is PRFDATGGIRIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O3/c16-9-2-3-10(14(18)13(9)17)21-15(24)8-1-4-11(12(5-8)23(25)26)22-7-19-6-20-22/h1-7H,(H,21,24).
What are the key properties of 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide?
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide has a molecular weight of 363.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide is sourced from PubChem (CID 17405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).