4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

C14H13N3OS — CID 843659

IUPAC4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C14H13N3OS/c1-10-12(7-8-18-10)13-15-16-14(19)17(13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,19)
InChIKeyWSHHJBDDFSNICD-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.56
Rot. Bonds3

About 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843659) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843659
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C14H13N3OS/c1-10-12(7-8-18-10)13-15-16-14(19)17(13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,19)
InChIKeyWSHHJBDDFSNICD-UHFFFAOYSA-N
XLogP3.56
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 843659) is 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WSHHJBDDFSNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-10-12(7-8-18-10)13-15-16-14(19)17(13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).