3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C14H10N4O2S — CID 146572291

IUPAC3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(O)c1-n1c(-c2c#ccnc2)n[nH]c1=S
InChIInChI=1S/C14H10N4O2S/c1-20-11-6-2-5-10(19)12(11)18-13(16-17-14(18)21)9-4-3-7-15-8-9/h2,5-8,19H,1H3,(H,17,21)
InChIKeyZREYCOBXJOZGRF-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.31
Rot. Bonds3

About 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 146572291) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID146572291
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(O)c1-n1c(-c2c#ccnc2)n[nH]c1=S
InChIInChI=1S/C14H10N4O2S/c1-20-11-6-2-5-10(19)12(11)18-13(16-17-14(18)21)9-4-3-7-15-8-9/h2,5-8,19H,1H3,(H,17,21)
InChIKeyZREYCOBXJOZGRF-UHFFFAOYSA-N
XLogP2.31
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 146569816
2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 167061675
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389344
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143589023
3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 143627901
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 146572291) is 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(O)c1-n1c(-c2c#ccnc2)n[nH]c1=S.
What is the InChIKey of 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZREYCOBXJOZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-20-11-6-2-5-10(19)12(11)18-13(16-17-14(18)21)9-4-3-7-15-8-9/h2,5-8,19H,1H3,(H,17,21).
What are the key properties of 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 298.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146572291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).