5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C26H23F3N4O3 — CID 10480946

IUPAC5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23F3N4O3/c1-2-3-12-24-30-32(23-11-7-5-9-21(23)26(27,28)29)25(34)31(24)17-18-13-15-19(16-14-18)20-8-4-6-10-22(20)33(35)36/h4-11,13-16H,2-3,12,17H2,1H3
InChIKeyZOHKAKBURDXZIR-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.02
Rot. Bonds8

About 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 10480946) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID10480946
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23F3N4O3/c1-2-3-12-24-30-32(23-11-7-5-9-21(23)26(27,28)29)25(34)31(24)17-18-13-15-19(16-14-18)20-8-4-6-10-22(20)33(35)36/h4-11,13-16H,2-3,12,17H2,1H3
InChIKeyZOHKAKBURDXZIR-UHFFFAOYSA-N
XLogP6.02
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 10480946) is 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is ZOHKAKBURDXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-2-3-12-24-30-32(23-11-7-5-9-21(23)26(27,28)29)25(34)31(24)17-18-13-15-19(16-14-18)20-8-4-6-10-22(20)33(35)36/h4-11,13-16H,2-3,12,17H2,1H3.
What are the key properties of 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 496.49 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10480946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).