2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

C13H9F3N4OS — CID 17422757

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCn1c(Sc2ccc(C(F)(F)F)cn2)nnc1-c1ccco1
InChIInChI=1S/C13H9F3N4OS/c1-20-11(9-3-2-6-21-9)18-19-12(20)22-10-5-4-8(7-17-10)13(14,15)16/h2-7H,1H3
InChIKeyOXLKSWLIKZXYNN-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.64
Rot. Bonds3

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 17422757) has the molecular formula C13H9F3N4OS and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID17422757
Molecular FormulaC13H9F3N4OS
Molecular Weight326.30 g/mol
Exact Mass326.04
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCn1c(Sc2ccc(C(F)(F)F)cn2)nnc1-c1ccco1
InChIInChI=1S/C13H9F3N4OS/c1-20-11(9-3-2-6-21-9)18-19-12(20)22-10-5-4-8(7-17-10)13(14,15)16/h2-7H,1H3
InChIKeyOXLKSWLIKZXYNN-UHFFFAOYSA-N
XLogP3.64
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (CID 17422757) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is Cn1c(Sc2ccc(C(F)(F)F)cn2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is OXLKSWLIKZXYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS/c1-20-11(9-3-2-6-21-9)18-19-12(20)22-10-5-4-8(7-17-10)13(14,15)16/h2-7H,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 326.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 17422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).