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

C12H15N3OS2 — CID 113486553

IUPAC4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(CS(C)=O)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS2/c1-9(8-18(2)16)15-11(13-14-12(15)17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)
InChIKeyNKFJTHOMMLSDNH-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.55
Rot. Bonds4

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

4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 113486553) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID113486553
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(CS(C)=O)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS2/c1-9(8-18(2)16)15-11(13-14-12(15)17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)
InChIKeyNKFJTHOMMLSDNH-UHFFFAOYSA-N
XLogP2.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.55
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-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2945404
4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61480439
4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61482690
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 61460905
4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63544917
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
CID 63547438

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 113486553) is 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is CC(CS(C)=O)n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NKFJTHOMMLSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-9(8-18(2)16)15-11(13-14-12(15)17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17).
What are the key properties of 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113486553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).