3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C16H14N4O2S — CID 6865843

IUPAC3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C16H14N4O2S/c1-21-13-8-3-2-6-12(13)7-4-10-17-20-15(18-19-16(20)23)14-9-5-11-22-14/h2-11H,1H3,(H,19,23)/b7-4+,17-10+
InChIKeyUKJJPWCLBHICAX-CUQLSPFUSA-N
MW326.38 g/mol
LogP3.76
Rot. Bonds5

About 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6865843) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6865843
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C16H14N4O2S/c1-21-13-8-3-2-6-12(13)7-4-10-17-20-15(18-19-16(20)23)14-9-5-11-22-14/h2-11H,1H3,(H,19,23)/b7-4+,17-10+
InChIKeyUKJJPWCLBHICAX-CUQLSPFUSA-N
XLogP3.76
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-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
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
N1-(2-Furylmethyl)-2-(2,3-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 9566144
4-(((5-ME-2-Furyl)methylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6878394
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
4-benzyl-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660619
5-benzyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 891086
4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2492387
N1-(2-furylmethyl)-2-(2-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566143

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6865843) is 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UKJJPWCLBHICAX-CUQLSPFUSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-21-13-8-3-2-6-12(13)7-4-10-17-20-15(18-19-16(20)23)14-9-5-11-22-14/h2-11H,1H3,(H,19,23)/b7-4+,17-10+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 326.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6865843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).