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

C18H11ClFN5O2 — CID 7111190

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClFN5O2/c19-12-3-1-11(2-4-12)15(26)9-24-10-21-17-16(18(24)27)22-23-25(17)14-7-5-13(20)6-8-14/h1-8,10H,9H2
InChIKeyZIJHYRVCISQGBA-UHFFFAOYSA-N
MW383.77 g/mol
LogP2.65
Rot. Bonds4

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

6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7111190) has the molecular formula C18H11ClFN5O2 and a molecular weight of 383.77 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7111190
Molecular FormulaC18H11ClFN5O2
Molecular Weight383.77 g/mol
Exact Mass383.06
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClFN5O2/c19-12-3-1-11(2-4-12)15(26)9-24-10-21-17-16(18(24)27)22-23-25(17)14-7-5-13(20)6-8-14/h1-8,10H,9H2
InChIKeyZIJHYRVCISQGBA-UHFFFAOYSA-N
XLogP2.65
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)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

3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one (CID 7111190) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZIJHYRVCISQGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN5O2/c19-12-3-1-11(2-4-12)15(26)9-24-10-21-17-16(18(24)27)22-23-25(17)14-7-5-13(20)6-8-14/h1-8,10H,9H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 383.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7111190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).