3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 764320

IUPAC3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
InChIKeyNUWCQEKKUKYOIE-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 764320) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID764320
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
InChIKeyNUWCQEKKUKYOIE-UHFFFAOYSA-N
XLogP3.61
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2346399
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 764320) is 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NUWCQEKKUKYOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20).
What are the key properties of 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).