4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

C16H23N5S — CID 9193533

IUPAC4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN2CCC(C)CC2)c1=S
InChIInChI=1S/C16H23N5S/c1-3-20-15(14-4-8-17-9-5-14)18-21(16(20)22)12-19-10-6-13(2)7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyNQYBFPONUGOSAI-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.19
Rot. Bonds4

About 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9193533) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID9193533
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN2CCC(C)CC2)c1=S
InChIInChI=1S/C16H23N5S/c1-3-20-15(14-4-8-17-9-5-14)18-21(16(20)22)12-19-10-6-13(2)7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyNQYBFPONUGOSAI-UHFFFAOYSA-N
XLogP3.19
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 9193533) is 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCn1c(-c2ccncc2)nn(CN2CCC(C)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is NQYBFPONUGOSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-3-20-15(14-4-8-17-9-5-14)18-21(16(20)22)12-19-10-6-13(2)7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3.
What are the key properties of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 317.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9193533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).