3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H15N3S2 — CID 115390215

IUPAC3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-9(2)15-11(13-14-12(15)16)8-17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeyWSKMODLWEGSVNE-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.81
Rot. Bonds4

About 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390215) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390215
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-9(2)15-11(13-14-12(15)16)8-17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeyWSKMODLWEGSVNE-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390110
2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 86935751
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 98956064
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390215) is 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(CSc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WSKMODLWEGSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9(2)15-11(13-14-12(15)16)8-17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16).
What are the key properties of 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).