[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

C19H20N6O — CID 45233859

IUPAC[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCC(Cn2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H20N6O/c26-19(17-9-20-14-21-10-17)24-8-4-5-15(11-24)12-25-13-18(22-23-25)16-6-2-1-3-7-16/h1-3,6-7,9-10,13-15H,4-5,8,11-12H2
InChIKeyOQRUSMFONPRDDA-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.29
Rot. Bonds4

About [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 45233859) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID45233859
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCC(Cn2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H20N6O/c26-19(17-9-20-14-21-10-17)24-8-4-5-15(11-24)12-25-13-18(22-23-25)16-6-2-1-3-7-16/h1-3,6-7,9-10,13-15H,4-5,8,11-12H2
InChIKeyOQRUSMFONPRDDA-UHFFFAOYSA-N
XLogP2.29
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 46995345
[3-(2-hydroxyethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 113434939
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
(3S)-3-[(4-pyridin-4-yltriazol-1-yl)methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31042566
[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46997964
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95047427
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894

Frequently Asked Questions

What is the IUPAC name of [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 45233859) is [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is O=C(c1cncnc1)N1CCCC(Cn2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is OQRUSMFONPRDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-19(17-9-20-14-21-10-17)24-8-4-5-15(11-24)12-25-13-18(22-23-25)16-6-2-1-3-7-16/h1-3,6-7,9-10,13-15H,4-5,8,11-12H2.
What are the key properties of [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 348.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 45233859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).