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

C13H11N3OS — CID 660619

IUPAC4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C13H11N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18)
InChIKeyIIPXKZSQUBMCAG-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.25
Rot. Bonds3

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

4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 660619) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID660619
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C13H11N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18)
InChIKeyIIPXKZSQUBMCAG-UHFFFAOYSA-N
XLogP3.25
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-furfuryl-2-thiourea
CID 4604028
4-((2-CL-3-Phenyl-2-propenylidene)amino)-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 6859360
4-((3-(2-Furyl)-2-propenylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6879304
4-((2-Furylmethylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879730
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
5-(furan-2-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 704098
5-(2-Furanyl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 706129
4-butyl-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 1767864
4-(1-(bicyclo(2.2.1)heptan-2-yl)ethyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 3745727
1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea
CID 6060521
4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 6861246
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864507

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 660619) is 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IIPXKZSQUBMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18).
What are the key properties of 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 257.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 660619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).