4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C15H14N4OS — CID 970083

IUPAC4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4OS/c1-10-3-4-13(20-2)12(9-10)19-14(17-18-15(19)21)11-5-7-16-8-6-11/h3-9H,1-2H3,(H,18,21)
InChIKeyOXGWSDGXWAXPGP-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.31
Rot. Bonds3

About 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 970083) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID970083
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4OS/c1-10-3-4-13(20-2)12(9-10)19-14(17-18-15(19)21)11-5-7-16-8-6-11/h3-9H,1-2H3,(H,18,21)
InChIKeyOXGWSDGXWAXPGP-UHFFFAOYSA-N
XLogP3.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 970083) is 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OXGWSDGXWAXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-3-4-13(20-2)12(9-10)19-14(17-18-15(19)21)11-5-7-16-8-6-11/h3-9H,1-2H3,(H,18,21).
What are the key properties of 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 970083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).