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

C15H14N4OS — CID 62871359

IUPAC4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C15H14N4OS/c1-10-8-12(20-2)5-6-13(10)19-14(17-18-15(19)21)11-4-3-7-16-9-11/h3-9H,1-2H3,(H,18,21)
InChIKeyFLPPAQQOQZLVEH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.31
Rot. Bonds3

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

4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62871359) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID62871359
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C15H14N4OS/c1-10-8-12(20-2)5-6-13(10)19-14(17-18-15(19)21)11-4-3-7-16-9-11/h3-9H,1-2H3,(H,18,21)
InChIKeyFLPPAQQOQZLVEH-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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Related Compounds

3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61470036
4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107645293
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 62814050
4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 66254110
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2036733
4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1319704
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 62871359) is 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FLPPAQQOQZLVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-8-12(20-2)5-6-13(10)19-14(17-18-15(19)21)11-4-3-7-16-9-11/h3-9H,1-2H3,(H,18,21).
What are the key properties of 4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-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-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62871359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).