2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride

C17H23BrClN5O — CID 120644142

IUPAC2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
SMILESCc1cc(Br)ccc1CC(=O)Nc1nc(C2CCNCC2)nn1C.Cl
InChIInChI=1S/C17H22BrN5O.ClH/c1-11-9-14(18)4-3-13(11)10-15(24)20-17-21-16(22-23(17)2)12-5-7-19-8-6-12;/h3-4,9,12,19H,5-8,10H2,1-2H3,(H,20,21,22,24);1H
InChIKeyUELLAALPOIARPZ-UHFFFAOYSA-N
MW428.76 g/mol
LogP2.96
Rot. Bonds4

About 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride

2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride (PubChem CID 120644142) has the molecular formula C17H23BrClN5O and a molecular weight of 428.76 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
PubChem CID120644142
Molecular FormulaC17H23BrClN5O
Molecular Weight428.76 g/mol
Exact Mass427.08
IUPAC Name2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
SMILESCc1cc(Br)ccc1CC(=O)Nc1nc(C2CCNCC2)nn1C.Cl
InChIInChI=1S/C17H22BrN5O.ClH/c1-11-9-14(18)4-3-13(11)10-15(24)20-17-21-16(22-23(17)2)12-5-7-19-8-6-12;/h3-4,9,12,19H,5-8,10H2,1-2H3,(H,20,21,22,24);1H
InChIKeyUELLAALPOIARPZ-UHFFFAOYSA-N
XLogP2.96
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.76
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120644143
2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120643814
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120643746
2-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120642114
3-(3,5-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120644988
2-(1H-indol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120644506
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
N-[2-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzamide;hydrochloride
CID 120642991
2-(2,6-dimethylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120645086
3-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide
CID 120642245
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120643773

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride (CID 120644142) is 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride is Cc1cc(Br)ccc1CC(=O)Nc1nc(C2CCNCC2)nn1C.Cl.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride?
The InChIKey is UELLAALPOIARPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O.ClH/c1-11-9-14(18)4-3-13(11)10-15(24)20-17-21-16(22-23(17)2)12-5-7-19-8-6-12;/h3-4,9,12,19H,5-8,10H2,1-2H3,(H,20,21,22,24);1H.
What are the key properties of 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride?
2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride has a molecular weight of 428.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 120644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).