[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C18H24N8O — CID 46987852

IUPAC[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1
InChIInChI=1S/C18H24N8O/c1-13(2)9-15-12-25(23-21-15)11-14-5-3-7-24(10-14)17(27)16-20-18-19-6-4-8-26(18)22-16/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3
InChIKeyPGOJTSNASJAGGE-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.47
Rot. Bonds5

About [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 46987852) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID46987852
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1
InChIInChI=1S/C18H24N8O/c1-13(2)9-15-12-25(23-21-15)11-14-5-3-7-24(10-14)17(27)16-20-18-19-6-4-8-26(18)22-16/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3
InChIKeyPGOJTSNASJAGGE-UHFFFAOYSA-N
XLogP1.47
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46995945
[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46992391
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 46995345
(2-ethylpyrimidin-5-yl)-[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986027
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46992938
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 75257075
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
[(3R)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 29185158
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 45210866
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 46987852) is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is CC(C)Cc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1.
What is the InChIKey of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is PGOJTSNASJAGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-13(2)9-15-12-25(23-21-15)11-14-5-3-7-24(10-14)17(27)16-20-18-19-6-4-8-26(18)22-16/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3.
What are the key properties of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 368.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 46987852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).