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

C14H11N5OS — CID 135603282

IUPAC4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C14H11N5OS/c20-11-6-4-10(5-7-11)9-16-19-13(17-18-14(19)21)12-3-1-2-8-15-12/h1-9,20H,(H,18,21)/b16-9+
InChIKeyYOWCWOGXGFACKH-CXUHLZMHSA-N
MW297.34 g/mol
LogP2.59
Rot. Bonds3

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

4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135603282) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID135603282
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C14H11N5OS/c20-11-6-4-10(5-7-11)9-16-19-13(17-18-14(19)21)12-3-1-2-8-15-12/h1-9,20H,(H,18,21)/b16-9+
InChIKeyYOWCWOGXGFACKH-CXUHLZMHSA-N
XLogP2.59
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
4-[(E)-{2-[5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene}methyl]phenol
CID 135459062
1-[[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135517192
3-{[(4-Hydroxyphenyl)methylidene]amino}-1-(pyridin-3-yl)thiourea
CID 135541140
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6880451
4-[[(4S)-2-amino-3-(2-pyridin-3-ylethyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 137637329
4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6880586
1-[2-(4-Hydroxyphenyl)ethyl]-3-pyridin-2-ylthiourea
CID 44363446
1-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-3-(3-pyridinyl)thiourea
CID 135521491
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
CID 136264442
4-((3-BR-4-Methoxybenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6861308
2-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630534

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 135603282) is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YOWCWOGXGFACKH-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H11N5OS/c20-11-6-4-10(5-7-11)9-16-19-13(17-18-14(19)21)12-3-1-2-8-15-12/h1-9,20H,(H,18,21)/b16-9+.
What are the key properties of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135603282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).