2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C10H15F3N4O2S — CID 78765623

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCn1c(SC(C)C(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C10H15F3N4O2S/c1-3-4-17-8(19)15-16-9(17)20-6(2)7(18)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyGBLOEEDNHYISGI-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.14
Rot. Bonds6

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78765623) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78765623
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCn1c(SC(C)C(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C10H15F3N4O2S/c1-3-4-17-8(19)15-16-9(17)20-6(2)7(18)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyGBLOEEDNHYISGI-UHFFFAOYSA-N
XLogP1.14
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78765623) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CCCn1c(SC(C)C(=O)NCC(F)(F)F)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GBLOEEDNHYISGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-3-4-17-8(19)15-16-9(17)20-6(2)7(18)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 312.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).