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

C18H12ClF2N5O — CID 53331757

IUPAC3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H12ClF2N5O/c19-13-4-2-1-3-12(13)9-26-17-16(23-24-26)18(27)25(10-22-17)8-11-5-6-14(20)15(21)7-11/h1-7,10H,8-9H2
InChIKeyJTUAJDRPMAKXKX-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.02
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 53331757) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID53331757
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H12ClF2N5O/c19-13-4-2-1-3-12(13)9-26-17-16(23-24-26)18(27)25(10-22-17)8-11-5-6-14(20)15(21)7-11/h1-7,10H,8-9H2
InChIKeyJTUAJDRPMAKXKX-UHFFFAOYSA-N
XLogP3.02
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331752
3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869492
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331758
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869486
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030121
N-(3-chlorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869465
6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159336
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 53331757) is 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JTUAJDRPMAKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c19-13-4-2-1-3-12(13)9-26-17-16(23-24-26)18(27)25(10-22-17)8-11-5-6-14(20)15(21)7-11/h1-7,10H,8-9H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 387.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53331757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).