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

C14H11N5O2S — CID 135630613

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1O
InChIInChI=1S/C14H11N5O2S/c20-11-5-4-9(7-12(11)21)8-16-19-13(17-18-14(19)22)10-3-1-2-6-15-10/h1-8,20-21H,(H,18,22)/b16-8+
InChIKeyIWRZAMJMJLIERK-LZYBPNLTSA-N
MW313.34 g/mol
LogP2.30
Rot. Bonds3

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

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135630613) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID135630613
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1O
InChIInChI=1S/C14H11N5O2S/c20-11-5-4-9(7-12(11)21)8-16-19-13(17-18-14(19)22)10-3-1-2-6-15-10/h1-8,20-21H,(H,18,22)/b16-8+
InChIKeyIWRZAMJMJLIERK-LZYBPNLTSA-N
XLogP2.30
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135519914
1-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135521485
3-{[(4-Hydroxyphenyl)methylidene]amino}-1-(pyridin-3-yl)thiourea
CID 135541140
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135541149
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-((4-Ethoxy-3-meo-benzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6879982
2-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630534
2-Ethoxy-4-(((3-mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135651117
1-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)methyl)-2-naphthol
CID 135651166
2,4-Diiodo-6-(((3-mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135651193
4-((3-Methoxybenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6859350

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 135630613) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1O.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IWRZAMJMJLIERK-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11-5-4-9(7-12(11)21)8-16-19-13(17-18-14(19)22)10-3-1-2-6-15-10/h1-8,20-21H,(H,18,22)/b16-8+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).