3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione

C17H14F3N7O2 — CID 123848127

IUPAC3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione
SMILESCn1c(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H14F3N7O2/c1-25-12-14(26(2)16(29)22-15(12)28)21-13(25)11-8-27(24-23-11)7-9-4-3-5-10(6-9)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,28,29)
InChIKeyASJXUSAVYNHFSG-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.29
Rot. Bonds3

About 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione

3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione (PubChem CID 123848127) has the molecular formula C17H14F3N7O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione
PubChem CID123848127
Molecular FormulaC17H14F3N7O2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione
SMILESCn1c(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H14F3N7O2/c1-25-12-14(26(2)16(29)22-15(12)28)21-13(25)11-8-27(24-23-11)7-9-4-3-5-10(6-9)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,28,29)
InChIKeyASJXUSAVYNHFSG-UHFFFAOYSA-N
XLogP1.29
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione (CID 123848127) is 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione is Cn1c(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione?
The InChIKey is ASJXUSAVYNHFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O2/c1-25-12-14(26(2)16(29)22-15(12)28)21-13(25)11-8-27(24-23-11)7-9-4-3-5-10(6-9)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,28,29).
What are the key properties of 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione?
3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione has a molecular weight of 405.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]purine-2,6-dione is sourced from PubChem (CID 123848127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).