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

C17H22N8O — CID 46995945

IUPAC[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCCCc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1
InChIInChI=1S/C17H22N8O/c1-2-5-14-12-24(22-20-14)11-13-6-3-8-23(10-13)16(26)15-19-17-18-7-4-9-25(17)21-15/h4,7,9,12-13H,2-3,5-6,8,10-11H2,1H3
InChIKeyMOKCYBWWHPJOPH-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.22
Rot. Bonds5

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

[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 46995945) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID46995945
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCCCc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1
InChIInChI=1S/C17H22N8O/c1-2-5-14-12-24(22-20-14)11-13-6-3-8-23(10-13)16(26)15-19-17-18-7-4-9-25(17)21-15/h4,7,9,12-13H,2-3,5-6,8,10-11H2,1H3
InChIKeyMOKCYBWWHPJOPH-UHFFFAOYSA-N
XLogP1.22
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46987852
[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46992391
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
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
(2-ethylpyrimidin-5-yl)-[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986027
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969
3-(pyrazol-1-ylmethyl)piperidine-1-carboxylic acid
CID 135149499
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 46995345
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[(3R)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 29185158

Frequently Asked Questions

What is the IUPAC name of [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 46995945) is [3-[(4-propyltriazol-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-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is CCCc1cn(CC2CCCN(C(=O)c3nc4ncccn4n3)C2)nn1.
What is the InChIKey of [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is MOKCYBWWHPJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-2-5-14-12-24(22-20-14)11-13-6-3-8-23(10-13)16(26)15-19-17-18-7-4-9-25(17)21-15/h4,7,9,12-13H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 354.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 46995945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).