4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione

C14H18N4S — CID 29064621

IUPAC4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H18N4S/c19-14-16-15-11-18(14)13-6-8-17(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,16,19)
InChIKeyIVPALUTUPRYAAQ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.78
Rot. Bonds3

About 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione

4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 29064621) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID29064621
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H18N4S/c19-14-16-15-11-18(14)13-6-8-17(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,16,19)
InChIKeyIVPALUTUPRYAAQ-UHFFFAOYSA-N
XLogP2.78
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione with MolForge

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

Launch Full Analysis

Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-(1-benzylpiperidin-4-yl)-3,6-dihydro-2H-pyridine
CID 141068569
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-4-phenylmethoxypiperidine
CID 15892976

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (CID 29064621) is 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IVPALUTUPRYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c19-14-16-15-11-18(14)13-6-8-17(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,16,19).
What are the key properties of 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29064621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).