4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide

C17H21F3N4O3 — CID 71793238

IUPAC4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C17H21F3N4O3/c1-3-4-11-27-13-7-5-12(6-8-13)14(25)21-9-10-24-16(26)23(2)15(22-24)17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,25)
InChIKeyDQHMPUIVPDBUMY-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.21
Rot. Bonds8

About 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide

4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide (PubChem CID 71793238) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
PubChem CID71793238
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C17H21F3N4O3/c1-3-4-11-27-13-7-5-12(6-8-13)14(25)21-9-10-24-16(26)23(2)15(22-24)17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,25)
InChIKeyDQHMPUIVPDBUMY-UHFFFAOYSA-N
XLogP2.21
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 91810071
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CID 91910615
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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide (CID 71793238) is 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide is CCCCOc1ccc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1.
What is the InChIKey of 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The InChIKey is DQHMPUIVPDBUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-3-4-11-27-13-7-5-12(6-8-13)14(25)21-9-10-24-16(26)23(2)15(22-24)17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,25).
What are the key properties of 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide has a molecular weight of 386.37 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 71793238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).