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

C13H10N6OS — CID 72946083

IUPAC4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cnccn3)n[nH]c2=S)c1
InChIInChI=1S/C13H10N6OS/c20-10-3-1-2-9(6-10)7-16-19-12(17-18-13(19)21)11-8-14-4-5-15-11/h1-8,20H,(H,18,21)/b16-7+
InChIKeyWNMJVNMUAITHKK-FRKPEAEDSA-N
MW298.33 g/mol
LogP1.99
Rot. Bonds3

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

4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 72946083) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID72946083
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cnccn3)n[nH]c2=S)c1
InChIInChI=1S/C13H10N6OS/c20-10-3-1-2-9(6-10)7-16-19-12(17-18-13(19)21)11-8-14-4-5-15-11/h1-8,20H,(H,18,21)/b16-7+
InChIKeyWNMJVNMUAITHKK-FRKPEAEDSA-N
XLogP1.99
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 72946083) is 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is Oc1cccc(/C=N/n2c(-c3cnccn3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WNMJVNMUAITHKK-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10N6OS/c20-10-3-1-2-9(6-10)7-16-19-12(17-18-13(19)21)11-8-14-4-5-15-11/h1-8,20H,(H,18,21)/b16-7+.
What are the key properties of 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 72946083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).