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

C15H18N4S — CID 62131588

IUPAC4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(c3ccccc3)C2)n1C1CC1
InChIInChI=1S/C15H18N4S/c20-15-17-16-14(19(15)13-6-7-13)18-9-8-12(10-18)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)
InChIKeyFACUPAACHPBLJT-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.27
Rot. Bonds3

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

4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 62131588) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID62131588
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(c3ccccc3)C2)n1C1CC1
InChIInChI=1S/C15H18N4S/c20-15-17-16-14(19(15)13-6-7-13)18-9-8-12(10-18)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)
InChIKeyFACUPAACHPBLJT-UHFFFAOYSA-N
XLogP3.27
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.27
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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-phenylethyl)-
CID 17370952
2-[[3-(2-Fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 56782770
2-[[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 60526630
4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
CID 62978845
3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 62989973
3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 64572596
2-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 95615144
2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 95615145
4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione
CID 91262498
N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide
CID 115597973
4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 139333741
4-cyclopropyl-5-[2-(4-methylphenyl)cyclopropyl]-4H-1,2,4-triazole-3-thiol
CID 4774763

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 62131588) is 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCC(c3ccccc3)C2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FACUPAACHPBLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c20-15-17-16-14(19(15)13-6-7-13)18-9-8-12(10-18)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20).
What are the key properties of 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 286.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62131588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).