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

C12H15N3S2 — CID 113466676

IUPAC4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCSC(C)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-9(17-2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeySBOHVRYDVSXWMG-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.36
Rot. Bonds4

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

4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 113466676) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID113466676
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCSC(C)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-9(17-2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeySBOHVRYDVSXWMG-UHFFFAOYSA-N
XLogP3.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.36
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-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63829958
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107645297
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
CID 146572071

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 113466676) is 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CSC(C)Cn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SBOHVRYDVSXWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9(17-2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16).
What are the key properties of 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113466676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).