3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

C15H11F3N4O2S — CID 126610023

IUPAC3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C15H11F3N4O2S/c1-8(23)7-25-14-20-13(21-22-14)11-4-3-10(24-11)9-2-5-12(19-6-9)15(16,17)18/h2-6,23H,1,7H2,(H,20,21,22)
InChIKeyNXOCLDJAKFDXLU-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.31
Rot. Bonds5

About 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 126610023) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
PubChem CID126610023
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1
InChIInChI=1S/C15H11F3N4O2S/c1-8(23)7-25-14-20-13(21-22-14)11-4-3-10(24-11)9-2-5-12(19-6-9)15(16,17)18/h2-6,23H,1,7H2,(H,20,21,22)
InChIKeyNXOCLDJAKFDXLU-UHFFFAOYSA-N
XLogP4.31
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The IUPAC name of 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 126610023) is 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.
What is the SMILES notation for 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The canonical SMILES for 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(C(F)(F)F)nc3)o2)n1.
What is the InChIKey of 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The InChIKey is NXOCLDJAKFDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c1-8(23)7-25-14-20-13(21-22-14)11-4-3-10(24-11)9-2-5-12(19-6-9)15(16,17)18/h2-6,23H,1,7H2,(H,20,21,22).
What are the key properties of 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol has a molecular weight of 368.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 126610023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).