4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C13H15N3S — CID 113300185

IUPAC4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1C1CC1
InChIInChI=1S/C13H15N3S/c17-13-15-14-12(16(13)11-7-8-11)9-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)
InChIKeyMCLUQLMAOHIMQI-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.06
Rot. Bonds4

About 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300185) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300185
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1C1CC1
InChIInChI=1S/C13H15N3S/c17-13-15-14-12(16(13)11-7-8-11)9-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)
InChIKeyMCLUQLMAOHIMQI-UHFFFAOYSA-N
XLogP3.06
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300234
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390275
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300260
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
CID 56578117
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 113300185) is 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCc2ccccc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MCLUQLMAOHIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c17-13-15-14-12(16(13)11-7-8-11)9-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17).
What are the key properties of 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 245.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).