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

C14H13N3O2S — CID 2492387

IUPAC4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1
InChIInChI=1S/C14H13N3O2S/c1-18-11-5-2-4-10(8-11)13-15-16-14(20)17(13)9-12-6-3-7-19-12/h2-8H,9H2,1H3,(H,16,20)
InChIKeyFOCPCOHDBPAWSX-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.26
Rot. Bonds4

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

4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2492387) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2492387
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1
InChIInChI=1S/C14H13N3O2S/c1-18-11-5-2-4-10(8-11)13-15-16-14(20)17(13)9-12-6-3-7-19-12/h2-8H,9H2,1H3,(H,16,20)
InChIKeyFOCPCOHDBPAWSX-UHFFFAOYSA-N
XLogP3.26
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-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

Related Compounds

4-((2-CL-3-Phenyl-2-propenylidene)amino)-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 6859360
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
N1-(2-Furylmethyl)-2-(2,3-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 9566144
5-(2-Furanyl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 706129
4-butyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1767864
3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6865843
4-benzyl-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660619
4-Ethyl-5-furan-2-yl-4H-(1,2,4)triazole-3-thiol
CID 661042
5-benzyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 891086
N1-(2-furylmethyl)-2-(2-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566143
4-(2-furanylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2815828
4-cyclohexyl-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660017

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2492387) is 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FOCPCOHDBPAWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-18-11-5-2-4-10(8-11)13-15-16-14(20)17(13)9-12-6-3-7-19-12/h2-8H,9H2,1H3,(H,16,20).
What are the key properties of 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 287.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2492387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).