[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C18H24N4O2S — CID 46985698

IUPAC[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C18H24N4O2S/c1-18(2,24)16-12-22(20-19-16)13-8-10-21(11-9-13)17(23)14-6-4-5-7-15(14)25-3/h4-7,12-13,24H,8-11H2,1-3H3
InChIKeyHXBOYRNWKROLOA-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.70
Rot. Bonds4

About [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 46985698) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID46985698
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C18H24N4O2S/c1-18(2,24)16-12-22(20-19-16)13-8-10-21(11-9-13)17(23)14-6-4-5-7-15(14)25-3/h4-7,12-13,24H,8-11H2,1-3H3
InChIKeyHXBOYRNWKROLOA-UHFFFAOYSA-N
XLogP2.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 46985353
[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]-naphthalen-1-ylmethanone
CID 75473522
3-cyclopentyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one
CID 46992366
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
CID 28665910
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 46999292
(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617133
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494929
[4-methyl-4-(methylamino)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 115304551
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 46985698) is [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1.
What is the InChIKey of [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is HXBOYRNWKROLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2,24)16-12-22(20-19-16)13-8-10-21(11-9-13)17(23)14-6-4-5-7-15(14)25-3/h4-7,12-13,24H,8-11H2,1-3H3.
What are the key properties of [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 360.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 46985698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).