3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

C15H18F3N7O2S — CID 17432276

IUPAC3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C(F)(F)F)n1C)n2C
InChIInChI=1S/C15H18F3N7O2S/c1-4-5-6-25-10-9(11(26)20-13(25)27)23(2)8(19-10)7-28-14-22-21-12(24(14)3)15(16,17)18/h4-7H2,1-3H3,(H,20,26,27)
InChIKeyFQFBPOAYTVZUAU-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.66
Rot. Bonds6

About 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 17432276) has the molecular formula C15H18F3N7O2S and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID17432276
Molecular FormulaC15H18F3N7O2S
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C(F)(F)F)n1C)n2C
InChIInChI=1S/C15H18F3N7O2S/c1-4-5-6-25-10-9(11(26)20-13(25)27)23(2)8(19-10)7-28-14-22-21-12(24(14)3)15(16,17)18/h4-7H2,1-3H3,(H,20,26,27)
InChIKeyFQFBPOAYTVZUAU-UHFFFAOYSA-N
XLogP1.66
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (CID 17432276) is 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C(F)(F)F)n1C)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is FQFBPOAYTVZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7O2S/c1-4-5-6-25-10-9(11(26)20-13(25)27)23(2)8(19-10)7-28-14-22-21-12(24(14)3)15(16,17)18/h4-7H2,1-3H3,(H,20,26,27).
What are the key properties of 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 417.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 17432276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).