4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione

C15H25N5S — CID 63007673

IUPAC4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(CN3CCCC3)CC2)n1C1CC1
InChIInChI=1S/C15H25N5S/c21-15-17-16-14(20(15)13-3-4-13)19-9-5-12(6-10-19)11-18-7-1-2-8-18/h12-13H,1-11H2,(H,17,21)
InChIKeyUGLOLYKBWWKVHU-UHFFFAOYSA-N
MW307.47 g/mol
LogP2.59
Rot. Bonds4

About 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 63007673) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
PubChem CID63007673
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC(CN3CCCC3)CC2)n1C1CC1
InChIInChI=1S/C15H25N5S/c21-15-17-16-14(20(15)13-3-4-13)19-9-5-12(6-10-19)11-18-7-1-2-8-18/h12-13H,1-11H2,(H,17,21)
InChIKeyUGLOLYKBWWKVHU-UHFFFAOYSA-N
XLogP2.59
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 52.59
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-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione (CID 63007673) is 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCC(CN3CCCC3)CC2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UGLOLYKBWWKVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c21-15-17-16-14(20(15)13-3-4-13)19-9-5-12(6-10-19)11-18-7-1-2-8-18/h12-13H,1-11H2,(H,17,21).
What are the key properties of 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 307.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63007673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).