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

C19H13ClF3N5O — CID 53331758

IUPAC3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N5O/c20-15-8-4-2-6-13(15)10-28-17-16(25-26-28)18(29)27(11-24-17)9-12-5-1-3-7-14(12)19(21,22)23/h1-8,11H,9-10H2
InChIKeyNJGUUIOLORXPRC-UHFFFAOYSA-N
MW419.79 g/mol
LogP3.76
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 53331758) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID53331758
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC Name3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N5O/c20-15-8-4-2-6-13(15)10-28-17-16(25-26-28)18(29)27(11-24-17)9-12-5-1-3-7-14(12)19(21,22)23/h1-8,11H,9-10H2
InChIKeyNJGUUIOLORXPRC-UHFFFAOYSA-N
XLogP3.76
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 53331758) is 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NJGUUIOLORXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c20-15-8-4-2-6-13(15)10-28-17-16(25-26-28)18(29)27(11-24-17)9-12-5-1-3-7-14(12)19(21,22)23/h1-8,11H,9-10H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 419.79 g/mol, XLogP of 3.76, 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-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53331758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).