4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H19N5S — CID 114504953

IUPAC4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CN(C)CCC1n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H19N5S/c1-10-9-18(2)7-5-12(10)19-13(16-17-14(19)20)11-4-3-6-15-8-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,17,20)
InChIKeyCGLQXIVVFNPNFE-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.52
Rot. Bonds2

About 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114504953) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID114504953
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CN(C)CCC1n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H19N5S/c1-10-9-18(2)7-5-12(10)19-13(16-17-14(19)20)11-4-3-6-15-8-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,17,20)
InChIKeyCGLQXIVVFNPNFE-UHFFFAOYSA-N
XLogP2.52
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 64916424
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61480161
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43331916
4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 83018417
3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 103063641
4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114504950
4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 2424062
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 114504953) is 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CC1CN(C)CCC1n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CGLQXIVVFNPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-10-9-18(2)7-5-12(10)19-13(16-17-14(19)20)11-4-3-6-15-8-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,17,20).
What are the key properties of 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.41 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).