(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone

C21H21BrN4O — CID 72712448

IUPAC(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccccc2)C1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C21H21BrN4O/c22-19-10-8-18(9-11-19)20-15-26(24-23-20)21(27)25-12-4-7-17(14-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,17H,4,7,12-14H2
InChIKeyCOJFTIMEDFIAAE-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.63
Rot. Bonds3

About (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone

(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone (PubChem CID 72712448) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone.

Molecular Properties

Compound Name(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
PubChem CID72712448
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccccc2)C1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C21H21BrN4O/c22-19-10-8-18(9-11-19)20-15-26(24-23-20)21(27)25-12-4-7-17(14-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,17H,4,7,12-14H2
InChIKeyCOJFTIMEDFIAAE-UHFFFAOYSA-N
XLogP4.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
CID 159931330
[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CID 53364480
(3-benzylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119320187
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
CID 158318007
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
2-amino-1-(3-benzylpiperidin-1-yl)-3-methoxypropan-1-one
CID 120989216
4-(3-benzylpiperidine-1-carbonyl)piperidin-2-one
CID 136514886
1-benzylsulfonyl-4-(4-bromophenyl)triazole
CID 164807068

Frequently Asked Questions

What is the IUPAC name of (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone?
The IUPAC name of (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone (CID 72712448) is (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone.
What is the SMILES notation for (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone?
The canonical SMILES for (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone is O=C(N1CCCC(Cc2ccccc2)C1)n1cc(-c2ccc(Br)cc2)nn1.
What is the InChIKey of (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone?
The InChIKey is COJFTIMEDFIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-19-10-8-18(9-11-19)20-15-26(24-23-20)21(27)25-12-4-7-17(14-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,17H,4,7,12-14H2.
What are the key properties of (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone?
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone has a molecular weight of 425.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone is sourced from PubChem (CID 72712448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).