1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

C15H17BrN4O — CID 100693549

IUPAC1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C15H17BrN4O/c16-14-3-1-2-13(10-14)12-4-7-19(8-5-12)15(21)11-20-9-6-17-18-20/h1-3,6,9-10,12H,4-5,7-8,11H2
InChIKeyCYLWBIZYOGMADZ-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 100693549) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID100693549
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C15H17BrN4O/c16-14-3-1-2-13(10-14)12-4-7-19(8-5-12)15(21)11-20-9-6-17-18-20/h1-3,6,9-10,12H,4-5,7-8,11H2
InChIKeyCYLWBIZYOGMADZ-UHFFFAOYSA-N
XLogP2.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
CID 79832663
(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118795941
ethyl 1-[2-(triazol-1-yl)acetyl]piperidine-4-carboxylate
CID 79806253
1-[4-[[3-(3-bromophenyl)cyclobutyl]amino]piperidin-1-yl]ethanone
CID 43746005
1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone
CID 75440635
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 139005515
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 127415975
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
CID 74243719
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-(triazol-1-ylmethyl)phenyl]methanone
CID 166244720

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (CID 100693549) is 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCC(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is CYLWBIZYOGMADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-14-3-1-2-13(10-14)12-4-7-19(8-5-12)15(21)11-20-9-6-17-18-20/h1-3,6,9-10,12H,4-5,7-8,11H2.
What are the key properties of 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 349.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 100693549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).