4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C12H15N5S — CID 46237913

IUPAC4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1N1CCCCC1
InChIInChI=1S/C12H15N5S/c18-12-15-14-11(10-4-6-13-7-5-10)17(12)16-8-2-1-3-9-16/h4-7H,1-3,8-9H2,(H,15,18)
InChIKeyZPXOVQXNZQDEKG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.12
Rot. Bonds2

About 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 46237913) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID46237913
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1N1CCCCC1
InChIInChI=1S/C12H15N5S/c18-12-15-14-11(10-4-6-13-7-5-10)17(12)16-8-2-1-3-9-16/h4-7H,1-3,8-9H2,(H,15,18)
InChIKeyZPXOVQXNZQDEKG-UHFFFAOYSA-N
XLogP2.12
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.12
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-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 46237913) is 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1N1CCCCC1.
What is the InChIKey of 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZPXOVQXNZQDEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c18-12-15-14-11(10-4-6-13-7-5-10)17(12)16-8-2-1-3-9-16/h4-7H,1-3,8-9H2,(H,15,18).
What are the key properties of 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46237913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).