4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C18H18N4O4S — CID 135651580

IUPAC4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-24-13-6-4-12(5-7-13)17-20-21-18(27)22(17)19-10-11-8-14(25-2)16(23)15(9-11)26-3/h4-10,23H,1-3H3,(H,21,27)/b19-10+
InChIKeyVXGDFJMOLOJFPU-VXLYETTFSA-N
MW386.43 g/mol
LogP3.22
Rot. Bonds6

About 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135651580) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135651580
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-24-13-6-4-12(5-7-13)17-20-21-18(27)22(17)19-10-11-8-14(25-2)16(23)15(9-11)26-3/h4-10,23H,1-3H3,(H,21,27)/b19-10+
InChIKeyVXGDFJMOLOJFPU-VXLYETTFSA-N
XLogP3.22
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135651580) is 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1.
What is the InChIKey of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VXGDFJMOLOJFPU-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-13-6-4-12(5-7-13)17-20-21-18(27)22(17)19-10-11-8-14(25-2)16(23)15(9-11)26-3/h4-10,23H,1-3H3,(H,21,27)/b19-10+.
What are the key properties of 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 386.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).