(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol

C15H19F3N10O2S — CID 25001096

IUPAC(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(NCC(F)(F)F)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H19F3N10O2S/c1-2-3-31-14-20-12(19-5-15(16,17)18)8-13(21-14)28(27-22-8)7-4-6(9(29)10(7)30)11-23-25-26-24-11/h6-7,9-10,29-30H,2-5H2,1H3,(H,19,20,21)(H,23,24,25,26)/t6-,7+,9+,10-/m0/s1
InChIKeyZWQYUAZTJDBYCD-WDQPUEAGSA-N
MW460.45 g/mol
LogP0.66
Rot. Bonds7

About (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol (PubChem CID 25001096) has the molecular formula C15H19F3N10O2S and a molecular weight of 460.45 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
PubChem CID25001096
Molecular FormulaC15H19F3N10O2S
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(NCC(F)(F)F)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H19F3N10O2S/c1-2-3-31-14-20-12(19-5-15(16,17)18)8-13(21-14)28(27-22-8)7-4-6(9(29)10(7)30)11-23-25-26-24-11/h6-7,9-10,29-30H,2-5H2,1H3,(H,19,20,21)(H,23,24,25,26)/t6-,7+,9+,10-/m0/s1
InChIKeyZWQYUAZTJDBYCD-WDQPUEAGSA-N
XLogP0.66
TPSA163.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol (CID 25001096) is (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol is CCCSc1nc(NCC(F)(F)F)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The InChIKey is ZWQYUAZTJDBYCD-WDQPUEAGSA-N. The full InChI is InChI=1S/C15H19F3N10O2S/c1-2-3-31-14-20-12(19-5-15(16,17)18)8-13(21-14)28(27-22-8)7-4-6(9(29)10(7)30)11-23-25-26-24-11/h6-7,9-10,29-30H,2-5H2,1H3,(H,19,20,21)(H,23,24,25,26)/t6-,7+,9+,10-/m0/s1.
What are the key properties of (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol has a molecular weight of 460.45 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[5-propylsulfanyl-7-(2,2,2-trifluoroethylamino)triazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 25001096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).