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

C18H13ClFN5O — CID 3238747

IUPAC3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H13ClFN5O/c19-14-5-1-13(2-6-14)10-25-17-16(22-23-25)18(26)24(11-21-17)9-12-3-7-15(20)8-4-12/h1-8,11H,9-10H2
InChIKeyYGIIQGAKTHBVPY-UHFFFAOYSA-N
MW369.79 g/mol
LogP2.88
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3238747) has the molecular formula C18H13ClFN5O and a molecular weight of 369.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3238747
Molecular FormulaC18H13ClFN5O
Molecular Weight369.79 g/mol
Exact Mass369.08
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H13ClFN5O/c19-14-5-1-13(2-6-14)10-25-17-16(22-23-25)18(26)24(11-21-17)9-12-3-7-15(20)8-4-12/h1-8,11H,9-10H2
InChIKeyYGIIQGAKTHBVPY-UHFFFAOYSA-N
XLogP2.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 3238747) is 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YGIIQGAKTHBVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O/c19-14-5-1-13(2-6-14)10-25-17-16(22-23-25)18(26)24(11-21-17)9-12-3-7-15(20)8-4-12/h1-8,11H,9-10H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 369.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3238747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).