2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C21H24N4OS — CID 131927097

IUPAC2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-15-6-8-18(9-7-15)27-16(2)21(26)24-13-10-17(11-14-24)20-23-22-19-5-3-4-12-25(19)20/h3-9,12,16-17H,10-11,13-14H2,1-2H3
InChIKeyHMTFVZBCYZCJDM-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.92
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 131927097) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID131927097
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-15-6-8-18(9-7-15)27-16(2)21(26)24-13-10-17(11-14-24)20-23-22-19-5-3-4-12-25(19)20/h3-9,12,16-17H,10-11,13-14H2,1-2H3
InChIKeyHMTFVZBCYZCJDM-UHFFFAOYSA-N
XLogP3.92
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
CID 97266494
2-(2-chlorophenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 31742653
2-(3-methylphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 134813379
1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 99712325
(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926435
(1-phenylcyclopropyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33447221
2-(1-hydroxycyclohexyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 111331645
(3-methylthiophen-2-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46524423
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 129397169
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 131927097) is 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is Cc1ccc(SC(C)C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is HMTFVZBCYZCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15-6-8-18(9-7-15)27-16(2)21(26)24-13-10-17(11-14-24)20-23-22-19-5-3-4-12-25(19)20/h3-9,12,16-17H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 380.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 131927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).