2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C14H15F3N4O2S — CID 2108725

IUPAC2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(F)(F)F
InChIInChI=1S/C14H15F3N4O2S/c15-14(16,17)8-18-11(22)7-24-13-20-19-12(9-3-4-9)21(13)6-10-2-1-5-23-10/h1-2,5,9H,3-4,6-8H2,(H,18,22)
InChIKeyGHMMBDXEKUKWQQ-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.57
Rot. Bonds7

About 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2108725) has the molecular formula C14H15F3N4O2S and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2108725
Molecular FormulaC14H15F3N4O2S
Molecular Weight360.36 g/mol
Exact Mass360.09
IUPAC Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(F)(F)F
InChIInChI=1S/C14H15F3N4O2S/c15-14(16,17)8-18-11(22)7-24-13-20-19-12(9-3-4-9)21(13)6-10-2-1-5-23-10/h1-2,5,9H,3-4,6-8H2,(H,18,22)
InChIKeyGHMMBDXEKUKWQQ-UHFFFAOYSA-N
XLogP2.57
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2108725) is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(F)(F)F.
What is the InChIKey of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GHMMBDXEKUKWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2S/c15-14(16,17)8-18-11(22)7-24-13-20-19-12(9-3-4-9)21(13)6-10-2-1-5-23-10/h1-2,5,9H,3-4,6-8H2,(H,18,22).
What are the key properties of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 360.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2108725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).