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

C15H16F3N5O3 — CID 55763594

IUPACN-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16F3N5O3/c1-2-3-6-21(8-15(16,17)18)14(24)11-4-5-12(13(7-11)23(25)26)22-10-19-9-20-22/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyCDPKTOARCAHEBE-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.98
Rot. Bonds7

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

N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55763594) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55763594
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC NameN-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16F3N5O3/c1-2-3-6-21(8-15(16,17)18)14(24)11-4-5-12(13(7-11)23(25)26)22-10-19-9-20-22/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyCDPKTOARCAHEBE-UHFFFAOYSA-N
XLogP2.98
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide (CID 55763594) is N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide is CCCCN(CC(F)(F)F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is CDPKTOARCAHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-2-3-6-21(8-15(16,17)18)14(24)11-4-5-12(13(7-11)23(25)26)22-10-19-9-20-22/h4-5,7,9-10H,2-3,6,8H2,1H3.
What are the key properties of N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 371.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55763594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).