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

C15H14N4O3S — CID 9184111

IUPAC3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccco2)c(OC)c1
InChIInChI=1S/C15H14N4O3S/c1-20-10-5-6-12(13(8-10)21-2)14-17-18-15(23)19(14)16-9-11-4-3-7-22-11/h3-9H,1-2H3,(H,18,23)/b16-9-
InChIKeyJMZYAYJLPJDFJN-SXGWCWSVSA-N
MW330.37 g/mol
LogP3.10
Rot. Bonds5

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

3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9184111) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9184111
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccco2)c(OC)c1
InChIInChI=1S/C15H14N4O3S/c1-20-10-5-6-12(13(8-10)21-2)14-17-18-15(23)19(14)16-9-11-4-3-7-22-11/h3-9H,1-2H3,(H,18,23)/b16-9-
InChIKeyJMZYAYJLPJDFJN-SXGWCWSVSA-N
XLogP3.10
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9025249
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951047
3-(2-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859357
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 9184111) is 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccco2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JMZYAYJLPJDFJN-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-20-10-5-6-12(13(8-10)21-2)14-17-18-15(23)19(14)16-9-11-4-3-7-22-11/h3-9H,1-2H3,(H,18,23)/b16-9-.
What are the key properties of 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9184111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).