(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone

C28H28N4O — CID 42692813

IUPAC(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(c1nc(Cc2ccccc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c33-28(31-18-16-24(17-19-31)20-22-10-4-1-5-11-22)27-29-26(21-23-12-6-2-7-13-23)32(30-27)25-14-8-3-9-15-25/h1-15,24H,16-21H2
InChIKeyMRCSTKQVEOBERW-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.95
Rot. Bonds6

About (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone

(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone (PubChem CID 42692813) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
PubChem CID42692813
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(c1nc(Cc2ccccc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c33-28(31-18-16-24(17-19-31)20-22-10-4-1-5-11-22)27-29-26(21-23-12-6-2-7-13-23)32(30-27)25-14-8-3-9-15-25/h1-15,24H,16-21H2
InChIKeyMRCSTKQVEOBERW-UHFFFAOYSA-N
XLogP4.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 42692847
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 42880944
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
5-benzyl-N-(1-methylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692844
(4-benzylpiperidin-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2021812
(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538948
4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59532297
4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59532178
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692846
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone?
The IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone (CID 42692813) is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone?
The canonical SMILES for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone is O=C(c1nc(Cc2ccccc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone?
The InChIKey is MRCSTKQVEOBERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c33-28(31-18-16-24(17-19-31)20-22-10-4-1-5-11-22)27-29-26(21-23-12-6-2-7-13-23)32(30-27)25-14-8-3-9-15-25/h1-15,24H,16-21H2.
What are the key properties of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone?
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone has a molecular weight of 436.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone is sourced from PubChem (CID 42692813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).