3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide

C16H10F3N5O4 — CID 35204205

IUPAC3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N5O4/c17-16(18,19)28-14-4-2-1-3-11(14)22-15(25)10-5-6-12(13(7-10)24(26)27)23-9-20-8-21-23/h1-9H,(H,22,25)
InChIKeyXIYGOMBPUYQBDK-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.33
Rot. Bonds5

About 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide

3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 35204205) has the molecular formula C16H10F3N5O4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID35204205
Molecular FormulaC16H10F3N5O4
Molecular Weight393.28 g/mol
Exact Mass393.07
IUPAC Name3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N5O4/c17-16(18,19)28-14-4-2-1-3-11(14)22-15(25)10-5-6-12(13(7-10)24(26)27)23-9-20-8-21-23/h1-9H,(H,22,25)
InChIKeyXIYGOMBPUYQBDK-UHFFFAOYSA-N
XLogP3.33
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
4-methyl-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17396372
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 55833737
4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 788210
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide (CID 35204205) is 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccccc1OC(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XIYGOMBPUYQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O4/c17-16(18,19)28-14-4-2-1-3-11(14)22-15(25)10-5-6-12(13(7-10)24(26)27)23-9-20-8-21-23/h1-9H,(H,22,25).
What are the key properties of 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 393.28 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 35204205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).