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

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Related Compounds

[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 55464170
2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 34890152
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193381
N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 78905455
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 25347826
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699

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).