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

C10H10N4OS — CID 5343347

IUPAC4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C10H10N4OS/c1-15-9-4-2-8(3-5-9)6-12-14-7-11-13-10(14)16/h2-7H,1H3,(H,13,16)/b12-6+
InChIKeyASQBCLWCJLOOEY-WUXMJOGZSA-N
MW234.28 g/mol
LogP1.83
Rot. Bonds3

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

4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5343347) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5343347
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C10H10N4OS/c1-15-9-4-2-8(3-5-9)6-12-14-7-11-13-10(14)16/h2-7H,1H3,(H,13,16)/b12-6+
InChIKeyASQBCLWCJLOOEY-WUXMJOGZSA-N
XLogP1.83
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5343347) is 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ASQBCLWCJLOOEY-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-15-9-4-2-8(3-5-9)6-12-14-7-11-13-10(14)16/h2-7H,1H3,(H,13,16)/b12-6+.
What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 234.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5343347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).