(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C21H22N4O — CID 27162681

IUPAC(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c26-21(19-6-8-20(9-7-19)25-16-22-15-23-25)24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyAYTQSEAWDDBMAD-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.36
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone

(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 27162681) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID27162681
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c26-21(19-6-8-20(9-7-19)25-16-22-15-23-25)24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyAYTQSEAWDDBMAD-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 33304479
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285087
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
CID 23285086
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 38372032
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 27162681) is (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is AYTQSEAWDDBMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(19-6-8-20(9-7-19)25-16-22-15-23-25)24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 27162681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).