5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione

C15H14N4OS — CID 82453123

IUPAC5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2ccc(-c3nc(=S)[nH][nH]3)c(C)n2)cc1
InChIInChI=1S/C15H14N4OS/c1-9-12(14-17-15(21)19-18-14)7-8-13(16-9)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3,(H2,17,18,19,21)
InChIKeyZUFSBJAOWFAFJW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.51
Rot. Bonds3

About 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82453123) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82453123
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2ccc(-c3nc(=S)[nH][nH]3)c(C)n2)cc1
InChIInChI=1S/C15H14N4OS/c1-9-12(14-17-15(21)19-18-14)7-8-13(16-9)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3,(H2,17,18,19,21)
InChIKeyZUFSBJAOWFAFJW-UHFFFAOYSA-N
XLogP3.51
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82452186
5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82358018
1-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]ethanol
CID 66490069
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443821
sodium 6-(4-methoxyphenyl)-2-methylpyridine-3-carboxylate
CID 155928034
3-(3-methoxyphenyl)-6-[5-(3-methoxyphenyl)-6-methyl-2-pyridinyl]-2-methylpyridine
CID 101485058
5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82449670
N-[[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82453109
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
5-(4-methylthiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 79808399
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82453123) is 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(-c2ccc(-c3nc(=S)[nH][nH]3)c(C)n2)cc1.
What is the InChIKey of 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is ZUFSBJAOWFAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-12(14-17-15(21)19-18-14)7-8-13(16-9)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3,(H2,17,18,19,21).
What are the key properties of 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 298.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82453123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).