1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide

C18H24BrN5O — CID 46858193

IUPAC1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCCN3CCCCC3)c2C)ccc1Br
InChIInChI=1S/C18H24BrN5O/c1-13-12-15(6-7-16(13)19)24-14(2)17(21-22-24)18(25)20-8-11-23-9-4-3-5-10-23/h6-7,12H,3-5,8-11H2,1-2H3,(H,20,25)
InChIKeyCMFUGIOSPOKXRH-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide

1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide (PubChem CID 46858193) has the molecular formula C18H24BrN5O and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
PubChem CID46858193
Molecular FormulaC18H24BrN5O
Molecular Weight406.33 g/mol
Exact Mass405.12
IUPAC Name1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCCN3CCCCC3)c2C)ccc1Br
InChIInChI=1S/C18H24BrN5O/c1-13-12-15(6-7-16(13)19)24-14(2)17(21-22-24)18(25)20-8-11-23-9-4-3-5-10-23/h6-7,12H,3-5,8-11H2,1-2H3,(H,20,25)
InChIKeyCMFUGIOSPOKXRH-UHFFFAOYSA-N
XLogP2.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 138002510
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 46858176
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
5-methyl-N-(2-piperazin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119446433
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide (CID 46858193) is 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide is Cc1cc(-n2nnc(C(=O)NCCN3CCCCC3)c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is CMFUGIOSPOKXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O/c1-13-12-15(6-7-16(13)19)24-14(2)17(21-22-24)18(25)20-8-11-23-9-4-3-5-10-23/h6-7,12H,3-5,8-11H2,1-2H3,(H,20,25).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide?
1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 406.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 46858193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).