3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

C18H11BrClN5O2 — CID 16815722

IUPAC3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11BrClN5O2/c19-12-3-7-14(8-4-12)25-17-16(22-23-25)18(27)24(10-21-17)9-15(26)11-1-5-13(20)6-2-11/h1-8,10H,9H2
InChIKeyNCIXYYWWRNUULH-UHFFFAOYSA-N
MW444.68 g/mol
LogP3.28
Rot. Bonds4

About 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 16815722) has the molecular formula C18H11BrClN5O2 and a molecular weight of 444.68 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID16815722
Molecular FormulaC18H11BrClN5O2
Molecular Weight444.68 g/mol
Exact Mass442.98
IUPAC Name3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11BrClN5O2/c19-12-3-7-14(8-4-12)25-17-16(22-23-25)18(27)24(10-21-17)9-15(26)11-1-5-13(20)6-2-11/h1-8,10H,9H2
InChIKeyNCIXYYWWRNUULH-UHFFFAOYSA-N
XLogP3.28
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one 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

6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111190
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079
3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865092
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 16815722) is 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NCIXYYWWRNUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN5O2/c19-12-3-7-14(8-4-12)25-17-16(22-23-25)18(27)24(10-21-17)9-15(26)11-1-5-13(20)6-2-11/h1-8,10H,9H2.
What are the key properties of 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 444.68 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 16815722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).