4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C16H24N6S — CID 17459182

IUPAC4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)n1cnn(CN2CCN(Cc3cccnc3)CC2)c1=S
InChIInChI=1S/C16H24N6S/c1-14(2)21-12-18-22(16(21)23)13-20-8-6-19(7-9-20)11-15-4-3-5-17-10-15/h3-5,10,12,14H,6-9,11,13H2,1-2H3
InChIKeyLNOGMHDPVVQDBW-UHFFFAOYSA-N
MW332.48 g/mol
LogP2.17
Rot. Bonds5

About 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 17459182) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID17459182
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)n1cnn(CN2CCN(Cc3cccnc3)CC2)c1=S
InChIInChI=1S/C16H24N6S/c1-14(2)21-12-18-22(16(21)23)13-20-8-6-19(7-9-20)11-15-4-3-5-17-10-15/h3-5,10,12,14H,6-9,11,13H2,1-2H3
InChIKeyLNOGMHDPVVQDBW-UHFFFAOYSA-N
XLogP2.17
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 46697348
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 17459182) is 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is CC(C)n1cnn(CN2CCN(Cc3cccnc3)CC2)c1=S.
What is the InChIKey of 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is LNOGMHDPVVQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-14(2)21-12-18-22(16(21)23)13-20-8-6-19(7-9-20)11-15-4-3-5-17-10-15/h3-5,10,12,14H,6-9,11,13H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 332.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17459182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).