2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione

C13H17N5S — CID 810467

IUPAC2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccn2)cnn1CN1CCCCC1
InChIInChI=1S/C13H17N5S/c19-13-17(12-6-2-3-7-14-12)10-15-18(13)11-16-8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyAIFICAKPQRUURF-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.24
Rot. Bonds3

About 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione

2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione (PubChem CID 810467) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione
PubChem CID810467
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccn2)cnn1CN1CCCCC1
InChIInChI=1S/C13H17N5S/c19-13-17(12-6-2-3-7-14-12)10-15-18(13)11-16-8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyAIFICAKPQRUURF-UHFFFAOYSA-N
XLogP2.24
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione (CID 810467) is 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione is S=c1n(-c2ccccn2)cnn1CN1CCCCC1.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione?
The InChIKey is AIFICAKPQRUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c19-13-17(12-6-2-3-7-14-12)10-15-18(13)11-16-8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9,11H2.
What are the key properties of 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione?
2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione has a molecular weight of 275.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 810467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).