2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione

C21H28N4S — CID 9193437

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C21H28N4S/c26-21-24(22-20(18-6-7-18)25(21)19-8-9-19)15-23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2
InChIKeyBRNMCRDUQLTQQP-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.54
Rot. Bonds6

About 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione

2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione (PubChem CID 9193437) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione
PubChem CID9193437
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C21H28N4S/c26-21-24(22-20(18-6-7-18)25(21)19-8-9-19)15-23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2
InChIKeyBRNMCRDUQLTQQP-UHFFFAOYSA-N
XLogP4.54
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
CID 23883181
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
CID 30743062
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 7911113
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 39999890
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 60526396
4-benzyl-5-cyclopropyl-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27394162
4-(4-benzylpiperidin-1-yl)cyclohexan-1-amine
CID 62806898

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione (CID 9193437) is 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione is S=c1n(CN2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione?
The InChIKey is BRNMCRDUQLTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c26-21-24(22-20(18-6-7-18)25(21)19-8-9-19)15-23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2.
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione has a molecular weight of 368.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).