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

C11H17F3N4O2S — CID 78759418

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N4O2S/c1-8(9(19)15-6-11(12,13)14)21-10-17-16-7-18(10)4-3-5-20-2/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyJEIAIWAGUJXPMI-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.47
Rot. Bonds8

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

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78759418) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78759418
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N4O2S/c1-8(9(19)15-6-11(12,13)14)21-10-17-16-7-18(10)4-3-5-20-2/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyJEIAIWAGUJXPMI-UHFFFAOYSA-N
XLogP1.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78759418) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is COCCCn1cnnc1SC(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JEIAIWAGUJXPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-8(9(19)15-6-11(12,13)14)21-10-17-16-7-18(10)4-3-5-20-2/h7-8H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 326.34 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78759418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).