4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

C13H12F3N5O3 — CID 757125

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-4-1-2-5-10(9)18-11(22)6-3-7-20-8-17-12(19-20)21(23)24/h1-2,4-5,8H,3,6-7H2,(H,18,22)
InChIKeyYDFJSLOFIJXONW-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.62
Rot. Bonds6

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

4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 757125) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID757125
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-4-1-2-5-10(9)18-11(22)6-3-7-20-8-17-12(19-20)21(23)24/h1-2,4-5,8H,3,6-7H2,(H,18,22)
InChIKeyYDFJSLOFIJXONW-UHFFFAOYSA-N
XLogP2.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.62
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-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]urea
CID 60155647
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-1-naphthyl-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002105
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 162534606
2-(5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135629987
2-(3-Nitro-1H-1,2,4-triazol-1-YL)-N~1~-[2-(trifluoromethyl)phenyl]acetamide
CID 749084

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 757125) is 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YDFJSLOFIJXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c14-13(15,16)9-4-1-2-5-10(9)18-11(22)6-3-7-20-8-17-12(19-20)21(23)24/h1-2,4-5,8H,3,6-7H2,(H,18,22).
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 343.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 757125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).