4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C14H15F3N4O — CID 2340650

IUPAC4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H15F3N4O/c1-13(2,3)9-6-4-8(5-7-9)10(22)18-12-19-11(20-21-12)14(15,16)17/h4-7H,1-3H3,(H2,18,19,20,21,22)
InChIKeyUWJWODLSWYBOCG-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.37
Rot. Bonds2

About 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 2340650) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID2340650
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H15F3N4O/c1-13(2,3)9-6-4-8(5-7-9)10(22)18-12-19-11(20-21-12)14(15,16)17/h4-7H,1-3H3,(H2,18,19,20,21,22)
InChIKeyUWJWODLSWYBOCG-UHFFFAOYSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 2340650) is 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is UWJWODLSWYBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-13(2,3)9-6-4-8(5-7-9)10(22)18-12-19-11(20-21-12)14(15,16)17/h4-7H,1-3H3,(H2,18,19,20,21,22).
What are the key properties of 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 312.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 2340650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).