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

C17H10ClF2N5O — CID 7111174

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClF2N5O/c18-13-2-1-3-14(20)12(13)8-24-9-21-16-15(17(24)26)22-23-25(16)11-6-4-10(19)5-7-11/h1-7,9H,8H2
InChIKeyPCJBJULGAIBCSU-UHFFFAOYSA-N
MW373.75 g/mol
LogP2.96
Rot. Bonds3

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

6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7111174) has the molecular formula C17H10ClF2N5O and a molecular weight of 373.75 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7111174
Molecular FormulaC17H10ClF2N5O
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClF2N5O/c18-13-2-1-3-14(20)12(13)8-24-9-21-16-15(17(24)26)22-23-25(16)11-6-4-10(19)5-7-11/h1-7,9H,8H2
InChIKeyPCJBJULGAIBCSU-UHFFFAOYSA-N
XLogP2.96
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865092
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
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-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111190
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
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one (CID 7111174) is 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PCJBJULGAIBCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O/c18-13-2-1-3-14(20)12(13)8-24-9-21-16-15(17(24)26)22-23-25(16)11-6-4-10(19)5-7-11/h1-7,9H,8H2.
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 373.75 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7111174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).