3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C15H14N4O2S — CID 951169

IUPAC3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccco2)cc1
InChIInChI=1S/C15H14N4O2S/c1-2-20-12-7-5-11(6-8-12)14-17-18-15(22)19(14)16-10-13-4-3-9-21-13/h3-10H,2H2,1H3,(H,18,22)
InChIKeyIGSVNCJWOBCIHL-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 951169) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID951169
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccco2)cc1
InChIInChI=1S/C15H14N4O2S/c1-2-20-12-7-5-11(6-8-12)14-17-18-15(22)19(14)16-10-13-4-3-9-21-13/h3-10H,2H2,1H3,(H,18,22)
InChIKeyIGSVNCJWOBCIHL-UHFFFAOYSA-N
XLogP3.48
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.48
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)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
3-(4-ethoxyphenyl)-4-(pyridin-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950819
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
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-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
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-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 951169) is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccco2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is IGSVNCJWOBCIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-20-12-7-5-11(6-8-12)14-17-18-15(22)19(14)16-10-13-4-3-9-21-13/h3-10H,2H2,1H3,(H,18,22).
What are the key properties of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 314.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).