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

C15H14N4OS2 — CID 6859339

IUPAC3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C)s1
InChIInChI=1S/C15H14N4OS2/c1-10-7-8-11(22-10)9-16-19-14(17-18-15(19)21)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,21)/b16-9+
InChIKeyGTRDEZJHFFKBQT-CXUHLZMHSA-N
MW330.44 g/mol
LogP3.87
Rot. Bonds4

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

3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859339) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859339
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C)s1
InChIInChI=1S/C15H14N4OS2/c1-10-7-8-11(22-10)9-16-19-14(17-18-15(19)21)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,21)/b16-9+
InChIKeyGTRDEZJHFFKBQT-CXUHLZMHSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859339) is 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C)s1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTRDEZJHFFKBQT-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-10-7-8-11(22-10)9-16-19-14(17-18-15(19)21)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,21)/b16-9+.
What are the key properties of 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).