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

C12H17F3N4OS — CID 18141292

IUPAC2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1n[nH]c(C2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-7(10(20)16-6-12(13,14)15)21-11-17-9(18-19-11)8-4-2-3-5-8/h7-8H,2-6H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyPHXYRCUJRARTTG-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.62
Rot. Bonds5

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

2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 18141292) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID18141292
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1n[nH]c(C2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-7(10(20)16-6-12(13,14)15)21-11-17-9(18-19-11)8-4-2-3-5-8/h7-8H,2-6H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyPHXYRCUJRARTTG-UHFFFAOYSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 18141292) is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1n[nH]c(C2CCCC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PHXYRCUJRARTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-7(10(20)16-6-12(13,14)15)21-11-17-9(18-19-11)8-4-2-3-5-8/h7-8H,2-6H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 322.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 18141292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).