2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C14H14N4OS — CID 57330885

IUPAC2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1cc(-c2nc(SCc3ccccn3)n[nH]2)oc1C
InChIInChI=1S/C14H14N4OS/c1-9-7-12(19-10(9)2)13-16-14(18-17-13)20-8-11-5-3-4-6-15-11/h3-7H,8H2,1-2H3,(H,16,17,18)
InChIKeyQEZRHGNLNZQMEB-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.37
Rot. Bonds4

About 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 57330885) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID57330885
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1cc(-c2nc(SCc3ccccn3)n[nH]2)oc1C
InChIInChI=1S/C14H14N4OS/c1-9-7-12(19-10(9)2)13-16-14(18-17-13)20-8-11-5-3-4-6-15-11/h3-7H,8H2,1-2H3,(H,16,17,18)
InChIKeyQEZRHGNLNZQMEB-UHFFFAOYSA-N
XLogP3.37
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 57330885) is 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cc1cc(-c2nc(SCc3ccccn3)n[nH]2)oc1C.
What is the InChIKey of 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is QEZRHGNLNZQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-7-12(19-10(9)2)13-16-14(18-17-13)20-8-11-5-3-4-6-15-11/h3-7H,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 286.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,5-dimethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 57330885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).