1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid

C16H19BrN4O2 — CID 112707675

IUPAC1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(-n2nncc2CN2CCC(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H19BrN4O2/c1-11-8-13(2-3-15(11)17)21-14(9-18-19-21)10-20-6-4-12(5-7-20)16(22)23/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23)
InChIKeyLICILEOQMPOZAV-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.63
Rot. Bonds4

About 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid

1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 112707675) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID112707675
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(-n2nncc2CN2CCC(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H19BrN4O2/c1-11-8-13(2-3-15(11)17)21-14(9-18-19-21)10-20-6-4-12(5-7-20)16(22)23/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23)
InChIKeyLICILEOQMPOZAV-UHFFFAOYSA-N
XLogP2.63
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
(2-bromophenyl)-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]methanone
CID 71791879
1-[(4,5-dibromofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 65056412
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate
CID 5200395
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 46858193
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
CID 82489333
2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid
CID 82767265
1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 77085342
1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine
CID 94674491
1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 122035616

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid (CID 112707675) is 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid is Cc1cc(-n2nncc2CN2CCC(C(=O)O)CC2)ccc1Br.
What is the InChIKey of 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is LICILEOQMPOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-11-8-13(2-3-15(11)17)21-14(9-18-19-21)10-20-6-4-12(5-7-20)16(22)23/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23).
What are the key properties of 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid?
1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 379.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 112707675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).