4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C14H12N4OS — CID 6879730

IUPAC4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1
InChIInChI=1S/C14H12N4OS/c1-10-4-2-5-11(8-10)13-16-17-14(20)18(13)15-9-12-6-3-7-19-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyZKLNVNFJFOJFNL-OQLLNIDSSA-N
MW284.34 g/mol
LogP3.39
Rot. Bonds3

About 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879730) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879730
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1
InChIInChI=1S/C14H12N4OS/c1-10-4-2-5-11(8-10)13-16-17-14(20)18(13)15-9-12-6-3-7-19-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyZKLNVNFJFOJFNL-OQLLNIDSSA-N
XLogP3.39
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Chlorophenyl)-4-(((5-ME-2-furyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859066
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
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878972
4-(((5-ME-2-Furyl)methylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6878394
1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea
CID 6060521
3-(4-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859328
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
3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6865843
3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878629

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6879730) is 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1.
What is the InChIKey of 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZKLNVNFJFOJFNL-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-10-4-2-5-11(8-10)13-16-17-14(20)18(13)15-9-12-6-3-7-19-12/h2-9H,1H3,(H,17,20)/b15-9+.
What are the key properties of 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 284.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).