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

C14H13N3OS — CID 857218

IUPAC3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C14H13N3OS/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyUVLSYWPTIHNSLC-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.37
Rot. Bonds4

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

3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 857218) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID857218
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C14H13N3OS/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyUVLSYWPTIHNSLC-UHFFFAOYSA-N
XLogP3.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 857218) is 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1-c1ccco1.
What is the InChIKey of 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is UVLSYWPTIHNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 271.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 857218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).