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

C16H20F3N7O2S — CID 17431081

IUPAC3-butyl-7-ethyl-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)n2CC
InChIInChI=1S/C16H20F3N7O2S/c1-4-6-7-26-11-10(12(27)21-14(26)28)25(5-2)9(20-11)8-29-15-23-22-13(24(15)3)16(17,18)19/h4-8H2,1-3H3,(H,21,27,28)
InChIKeySDWAJRHGCCXGPZ-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.15
Rot. Bonds7

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

3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 17431081) has the molecular formula C16H20F3N7O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID17431081
Molecular FormulaC16H20F3N7O2S
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name3-butyl-7-ethyl-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)n2CC
InChIInChI=1S/C16H20F3N7O2S/c1-4-6-7-26-11-10(12(27)21-14(26)28)25(5-2)9(20-11)8-29-15-23-22-13(24(15)3)16(17,18)19/h4-8H2,1-3H3,(H,21,27,28)
InChIKeySDWAJRHGCCXGPZ-UHFFFAOYSA-N
XLogP2.15
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (CID 17431081) is 3-butyl-7-ethyl-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-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-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)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is SDWAJRHGCCXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O2S/c1-4-6-7-26-11-10(12(27)21-14(26)28)25(5-2)9(20-11)8-29-15-23-22-13(24(15)3)16(17,18)19/h4-8H2,1-3H3,(H,21,27,28).
What are the key properties of 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 431.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 17431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).