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

C14H23F3N4O2 — CID 90541427

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H23F3N4O2/c1-4-6-10(7-5-2)11(22)18-8-9-21-13(23)20(3)12(19-21)14(15,16)17/h10H,4-9H2,1-3H3,(H,18,22)
InChIKeyPJSWZOXVKAECEW-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.93
Rot. Bonds8

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

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide (PubChem CID 90541427) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide
PubChem CID90541427
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H23F3N4O2/c1-4-6-10(7-5-2)11(22)18-8-9-21-13(23)20(3)12(19-21)14(15,16)17/h10H,4-9H2,1-3H3,(H,18,22)
InChIKeyPJSWZOXVKAECEW-UHFFFAOYSA-N
XLogP1.93
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide (CID 90541427) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide is CCCC(CCC)C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide?
The InChIKey is PJSWZOXVKAECEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-4-6-10(7-5-2)11(22)18-8-9-21-13(23)20(3)12(19-21)14(15,16)17/h10H,4-9H2,1-3H3,(H,18,22).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide has a molecular weight of 336.36 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-propylpentanamide is sourced from PubChem (CID 90541427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).