[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

C17H24N6O — CID 46995345

IUPAC[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3cncnc3)C2)nn1
InChIInChI=1S/C17H24N6O/c1-13(2)6-16-11-23(21-20-16)10-14-4-3-5-22(9-14)17(24)15-7-18-12-19-8-15/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyIFVWNLXQDSKCRX-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.82
Rot. Bonds5

About [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 46995345) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID46995345
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3cncnc3)C2)nn1
InChIInChI=1S/C17H24N6O/c1-13(2)6-16-11-23(21-20-16)10-14-4-3-5-22(9-14)17(24)15-7-18-12-19-8-15/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyIFVWNLXQDSKCRX-UHFFFAOYSA-N
XLogP1.82
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859
[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-(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
[3-(2-hydroxyethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 113434939
[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46997964
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 45210866
[(3R)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 29185158
[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 46995345) is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is CC(C)Cc1cn(CC2CCCN(C(=O)c3cncnc3)C2)nn1.
What is the InChIKey of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is IFVWNLXQDSKCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13(2)6-16-11-23(21-20-16)10-14-4-3-5-22(9-14)17(24)15-7-18-12-19-8-15/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 328.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 46995345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).