3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C14H13N3OS — CID 891086

IUPAC3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C14H13N3OS/c19-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,19)
InChIKeyKXLVXORPOHNALY-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.17
Rot. Bonds4

About 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 891086) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID891086
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C14H13N3OS/c19-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,19)
InChIKeyKXLVXORPOHNALY-UHFFFAOYSA-N
XLogP3.17
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 891086) is 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1.
What is the InChIKey of 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KXLVXORPOHNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c19-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,19).
What are the key properties of 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 891086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).