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

C15H13N3S2 — CID 107645297

IUPAC4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H13N3S2/c1-20-13-10-6-5-9-12(13)18-14(16-17-15(18)19)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,19)
InChIKeyMBOZZOZPKWTNPQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.32
Rot. Bonds3

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

4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 107645297) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID107645297
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H13N3S2/c1-20-13-10-6-5-9-12(13)18-14(16-17-15(18)19)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,19)
InChIKeyMBOZZOZPKWTNPQ-UHFFFAOYSA-N
XLogP4.32
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.32
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

4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107645293
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107636687
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135621832
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 107645297) is 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CSc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MBOZZOZPKWTNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c1-20-13-10-6-5-9-12(13)18-14(16-17-15(18)19)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,19).
What are the key properties of 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107645297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).