[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C21H22N4O2 — CID 46511091

IUPAC[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(16-4-2-1-3-5-16)17-10-12-24(13-11-17)21(27)18-6-8-19(9-7-18)25-15-22-14-23-25/h1-9,14-15,17,20,26H,10-13H2
InChIKeyOHDATKVZLZJOCV-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.85
Rot. Bonds4

About [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 46511091) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID46511091
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(16-4-2-1-3-5-16)17-10-12-24(13-11-17)21(27)18-6-8-19(9-7-18)25-15-22-14-23-25/h1-9,14-15,17,20,26H,10-13H2
InChIKeyOHDATKVZLZJOCV-UHFFFAOYSA-N
XLogP2.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
N-[4-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 134023910
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124841013
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 136577275
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 38372032
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 110883123
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 35371042
(3-amino-4-methylphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110909517
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 46511091) is [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)cc1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is OHDATKVZLZJOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(16-4-2-1-3-5-16)17-10-12-24(13-11-17)21(27)18-6-8-19(9-7-18)25-15-22-14-23-25/h1-9,14-15,17,20,26H,10-13H2.
What are the key properties of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 46511091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).