2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide

C9H11F3N4O2S — CID 81343774

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(CSc1nncn1C1CC1)NOCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-15-7(17)3-19-8-14-13-5-16(8)6-1-2-6/h5-6H,1-4H2,(H,15,17)
InChIKeyKQZLNTDMZWQZLW-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.32
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 81343774) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide
PubChem CID81343774
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(CSc1nncn1C1CC1)NOCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-15-7(17)3-19-8-14-13-5-16(8)6-1-2-6/h5-6H,1-4H2,(H,15,17)
InChIKeyKQZLNTDMZWQZLW-UHFFFAOYSA-N
XLogP1.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide (CID 81343774) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide is O=C(CSc1nncn1C1CC1)NOCC(F)(F)F.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is KQZLNTDMZWQZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-15-7(17)3-19-8-14-13-5-16(8)6-1-2-6/h5-6H,1-4H2,(H,15,17).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 296.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 81343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).