3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole

C13H11N3OS — CID 735682

IUPAC3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
SMILESc1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIInChI=1S/C13H11N3OS/c1-2-5-10(6-3-1)9-18-13-14-12(15-16-13)11-7-4-8-17-11/h1-8H,9H2,(H,14,15,16)
InChIKeyWNYOUTZVVXKPLR-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.36
Rot. Bonds4

About 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole

3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole (PubChem CID 735682) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
PubChem CID735682
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
SMILESc1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIInChI=1S/C13H11N3OS/c1-2-5-10(6-3-1)9-18-13-14-12(15-16-13)11-7-4-8-17-11/h1-8H,9H2,(H,14,15,16)
InChIKeyWNYOUTZVVXKPLR-UHFFFAOYSA-N
XLogP3.36
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole (CID 735682) is 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole is c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole?
The InChIKey is WNYOUTZVVXKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-2-5-10(6-3-1)9-18-13-14-12(15-16-13)11-7-4-8-17-11/h1-8H,9H2,(H,14,15,16).
What are the key properties of 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole?
3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole has a molecular weight of 257.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 735682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).