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

C17H16N4O2S — CID 6859103

IUPAC4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C(C)=C\c2ccco2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12(10-15-4-3-9-23-15)11-18-21-16(19-20-17(21)24)13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H,20,24)/b12-10-,18-11+
InChIKeyPGXUZOOVLIUXMA-KPGOJGKGSA-N
MW340.41 g/mol
LogP4.15
Rot. Bonds5

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

4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859103) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6859103
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C(C)=C\c2ccco2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12(10-15-4-3-9-23-15)11-18-21-16(19-20-17(21)24)13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H,20,24)/b12-10-,18-11+
InChIKeyPGXUZOOVLIUXMA-KPGOJGKGSA-N
XLogP4.15
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.15
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-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390372
4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390734
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4231087
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6859103) is 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/C(C)=C\c2ccco2)cc1.
What is the InChIKey of 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGXUZOOVLIUXMA-KPGOJGKGSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12(10-15-4-3-9-23-15)11-18-21-16(19-20-17(21)24)13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H,20,24)/b12-10-,18-11+.
What are the key properties of 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).