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

C18H12F3N5O — CID 7111163

IUPAC3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)13-8-6-12(7-9-13)10-25-11-22-16-15(17(25)27)23-24-26(16)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeyPRULUGMQZXXOPF-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.04
Rot. Bonds3

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

3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7111163) has the molecular formula C18H12F3N5O and a molecular weight of 371.32 g/mol. Its IUPAC name is 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7111163
Molecular FormulaC18H12F3N5O
Molecular Weight371.32 g/mol
Exact Mass371.10
IUPAC Name3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)13-8-6-12(7-9-13)10-25-11-22-16-15(17(25)27)23-24-26(16)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeyPRULUGMQZXXOPF-UHFFFAOYSA-N
XLogP3.04
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 7111163) is 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PRULUGMQZXXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O/c19-18(20,21)13-8-6-12(7-9-13)10-25-11-22-16-15(17(25)27)23-24-26(16)14-4-2-1-3-5-14/h1-9,11H,10H2.
What are the key properties of 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 371.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).