6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one

C15H13F2N5O2 — CID 166324523

IUPAC6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nnc2c(=O)n(CCC(=O)c3ccc(F)cc3F)cnc21
InChIInChI=1S/C15H13F2N5O2/c1-2-22-14-13(19-20-22)15(24)21(8-18-14)6-5-12(23)10-4-3-9(16)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyKRBSMWUALYVQNV-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.56
Rot. Bonds5

About 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one

6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 166324523) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID166324523
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nnc2c(=O)n(CCC(=O)c3ccc(F)cc3F)cnc21
InChIInChI=1S/C15H13F2N5O2/c1-2-22-14-13(19-20-22)15(24)21(8-18-14)6-5-12(23)10-4-3-9(16)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyKRBSMWUALYVQNV-UHFFFAOYSA-N
XLogP1.56
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one
CID 166324521
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869467
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43936078
3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331752
2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 43936064
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 17423371
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 45030271
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030352
3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476284

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one (CID 166324523) is 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one is CCn1nnc2c(=O)n(CCC(=O)c3ccc(F)cc3F)cnc21.
What is the InChIKey of 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KRBSMWUALYVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-2-22-14-13(19-20-22)15(24)21(8-18-14)6-5-12(23)10-4-3-9(16)7-11(10)17/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one?
6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 333.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 166324523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).