4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

C17H13F3N4O2 — CID 69395158

IUPAC4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nncn1Cc1ccccc1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)14-7-6-13(15(9-14)24(25)26)8-16-22-21-11-23(16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2
InChIKeyJEPDXIFDFDZNJO-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.84
Rot. Bonds5

About 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 69395158) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
PubChem CID69395158
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nncn1Cc1ccccc1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)14-7-6-13(15(9-14)24(25)26)8-16-22-21-11-23(16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2
InChIKeyJEPDXIFDFDZNJO-UHFFFAOYSA-N
XLogP3.84
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (CID 69395158) is 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nncn1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is JEPDXIFDFDZNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)14-7-6-13(15(9-14)24(25)26)8-16-22-21-11-23(16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2.
What are the key properties of 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 362.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 69395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).