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

C16H15N3OS — CID 10709139

IUPAC5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-18-16(21)19(13-6-4-3-5-7-13)15(17-18)12-8-10-14(20-2)11-9-12/h3-11H,1-2H3
InChIKeyUCCCEYXBAWKKBG-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.62
Rot. Bonds3

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

5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 10709139) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID10709139
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-18-16(21)19(13-6-4-3-5-7-13)15(17-18)12-8-10-14(20-2)11-9-12/h3-11H,1-2H3
InChIKeyUCCCEYXBAWKKBG-UHFFFAOYSA-N
XLogP3.62
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10040291
(1R,2R,5S)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881421
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 14472445
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 10709139) is 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(C)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is UCCCEYXBAWKKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-18-16(21)19(13-6-4-3-5-7-13)15(17-18)12-8-10-14(20-2)11-9-12/h3-11H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 297.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 10709139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).