2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide

C22H21N5O — CID 50995426

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide
SMILESCc1nc(C)n(CC(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)n1
InChIInChI=1S/C22H21N5O/c1-14-4-7-20(25-22(28)13-27-16(3)24-15(2)26-27)11-21(14)18-6-5-17-8-9-23-12-19(17)10-18/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyACFIZVBHHUMJQK-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.06
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide (PubChem CID 50995426) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide
PubChem CID50995426
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide
SMILESCc1nc(C)n(CC(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)n1
InChIInChI=1S/C22H21N5O/c1-14-4-7-20(25-22(28)13-27-16(3)24-15(2)26-27)11-21(14)18-6-5-17-8-9-23-12-19(17)10-18/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeyACFIZVBHHUMJQK-UHFFFAOYSA-N
XLogP4.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide 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

1-(3-isoquinolin-7-yl-4-methylphenyl)-3-phenylurea
CID 50995965
N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 46981546
N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 59438028
2-(3,5-dichloro-1,2,4-triazol-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 9420730
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46969967
N-isoquinolin-7-yl-2-[3-(4-methylcyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 146318014
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
N-(3-chloro-4-methylphenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052428
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
N-isoquinolin-6-ylbutanamide
CID 118007953
N-(3,4-dimethylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146820

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide (CID 50995426) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide is Cc1nc(C)n(CC(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide?
The InChIKey is ACFIZVBHHUMJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-14-4-7-20(25-22(28)13-27-16(3)24-15(2)26-27)11-21(14)18-6-5-17-8-9-23-12-19(17)10-18/h4-12H,13H2,1-3H3,(H,25,28).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide has a molecular weight of 371.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide is sourced from PubChem (CID 50995426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).