2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide

C19H14BrClN6O3 — CID 40865088

IUPAC2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C19H14BrClN6O3/c1-30-15-7-4-12(21)8-14(15)23-16(28)9-26-10-22-18-17(19(26)29)24-25-27(18)13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28)
InChIKeyKCMBUGHYNWGAGN-UHFFFAOYSA-N
MW489.72 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 40865088) has the molecular formula C19H14BrClN6O3 and a molecular weight of 489.72 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID40865088
Molecular FormulaC19H14BrClN6O3
Molecular Weight489.72 g/mol
Exact Mass488.00
IUPAC Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C19H14BrClN6O3/c1-30-15-7-4-12(21)8-14(15)23-16(28)9-26-10-22-18-17(19(26)29)24-25-27(18)13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28)
InChIKeyKCMBUGHYNWGAGN-UHFFFAOYSA-N
XLogP3.04
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.72
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)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

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45030171
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
N-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869685
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018
N-(2,3-dimethylphenyl)-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869729
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 40865088) is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is KCMBUGHYNWGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN6O3/c1-30-15-7-4-12(21)8-14(15)23-16(28)9-26-10-22-18-17(19(26)29)24-25-27(18)13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28).
What are the key properties of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 489.72 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 40865088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).