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

C16H14N4O2S — CID 6885667

IUPAC4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)cc1
InChIInChI=1S/C16H14N4O2S/c1-21-13-8-6-12(7-9-13)15-18-19-16(23)20(15)17-10-2-4-14-5-3-11-22-14/h2-11H,1H3,(H,19,23)/b4-2+,17-10+
InChIKeyQPNUKAIDUWHRER-PAKBQEMXSA-N
MW326.38 g/mol
LogP3.76
Rot. Bonds5

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

4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6885667) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6885667
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)cc1
InChIInChI=1S/C16H14N4O2S/c1-21-13-8-6-12(7-9-13)15-18-19-16(23)20(15)17-10-2-4-14-5-3-11-22-14/h2-11H,1H3,(H,19,23)/b4-2+,17-10+
InChIKeyQPNUKAIDUWHRER-PAKBQEMXSA-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'}

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Related Compounds

4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6859103
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6884024
4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390372
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4231087
3-(4-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine
CID 143568315
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
CID 2929381

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6885667) is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)cc1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QPNUKAIDUWHRER-PAKBQEMXSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-21-13-8-6-12(7-9-13)15-18-19-16(23)20(15)17-10-2-4-14-5-3-11-22-14/h2-11H,1H3,(H,19,23)/b4-2+,17-10+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-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 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6885667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).