N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C21H17Cl2N5O2 — CID 53156653

IUPACN-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCc1cc2nn(CC(=O)Nc3cccc(Cl)c3C)c(=O)n2c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17Cl2N5O2/c1-12-9-18-26-27(11-19(29)25-17-8-4-7-16(23)13(17)2)21(30)28(18)20(24-12)14-5-3-6-15(22)10-14/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyJNSLTPZRKLHBOR-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.12
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 53156653) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
PubChem CID53156653
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCc1cc2nn(CC(=O)Nc3cccc(Cl)c3C)c(=O)n2c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17Cl2N5O2/c1-12-9-18-26-27(11-19(29)25-17-8-4-7-16(23)13(17)2)21(30)28(18)20(24-12)14-5-3-6-15(22)10-14/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyJNSLTPZRKLHBOR-UHFFFAOYSA-N
XLogP4.12
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156620
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927002
N-(2,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156586
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520530
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883
N-(3-chloro-2-methylphenyl)-2-(6-chloro-4-oxoquinolin-1-yl)acetamide
CID 43832718
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53156630
N-(3-chloro-2-methylphenyl)-2-indazol-1-ylacetamide
CID 20885235

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 53156653) is N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is Cc1cc2nn(CC(=O)Nc3cccc(Cl)c3C)c(=O)n2c(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The InChIKey is JNSLTPZRKLHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c1-12-9-18-26-27(11-19(29)25-17-8-4-7-16(23)13(17)2)21(30)28(18)20(24-12)14-5-3-6-15(22)10-14/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 442.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53156653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).