3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C17H10BrClFN5O — CID 40865092

IUPAC3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10BrClFN5O/c18-10-4-6-11(7-5-10)25-16-15(22-23-25)17(26)24(9-21-16)8-12-13(19)2-1-3-14(12)20/h1-7,9H,8H2
InChIKeyAPZIHLITWCTGMC-UHFFFAOYSA-N
MW434.66 g/mol
LogP3.58
Rot. Bonds3

About 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 40865092) has the molecular formula C17H10BrClFN5O and a molecular weight of 434.66 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID40865092
Molecular FormulaC17H10BrClFN5O
Molecular Weight434.66 g/mol
Exact Mass432.97
IUPAC Name3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10BrClFN5O/c18-10-4-6-11(7-5-10)25-16-15(22-23-25)17(26)24(9-21-16)8-12-13(19)2-1-3-14(12)20/h1-7,9H,8H2
InChIKeyAPZIHLITWCTGMC-UHFFFAOYSA-N
XLogP3.58
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174
5-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7518876
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
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
6-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7475995
6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159336
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
5-bromo-3-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-one
CID 66308093
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 40865092) is 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is APZIHLITWCTGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFN5O/c18-10-4-6-11(7-5-10)25-16-15(22-23-25)17(26)24(9-21-16)8-12-13(19)2-1-3-14(12)20/h1-7,9H,8H2.
What are the key properties of 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 434.66 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 40865092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).