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

C13H21N5S — CID 63171349

IUPAC4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(N3CCCC3)C2)n1C1CC1
InChIInChI=1S/C13H21N5S/c19-13-15-14-12(18(13)10-3-4-10)17-8-5-11(9-17)16-6-1-2-7-16/h10-11H,1-9H2,(H,15,19)
InChIKeyUMASRYRNLSAWOP-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.95
Rot. Bonds3

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

4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63171349) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63171349
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(N3CCCC3)C2)n1C1CC1
InChIInChI=1S/C13H21N5S/c19-13-15-14-12(18(13)10-3-4-10)17-8-5-11(9-17)16-6-1-2-7-16/h10-11H,1-9H2,(H,15,19)
InChIKeyUMASRYRNLSAWOP-UHFFFAOYSA-N
XLogP1.95
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 63171349) is 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCC(N3CCCC3)C2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UMASRYRNLSAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c19-13-15-14-12(18(13)10-3-4-10)17-8-5-11(9-17)16-6-1-2-7-16/h10-11H,1-9H2,(H,15,19).
What are the key properties of 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63171349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).