(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C15H12F6N8 — CID 87223340

IUPAC(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESFC(F)(F)CCN1c2nc(-n3ccnc3)ncc2-n2cnnc2[C@H]1CC(F)(F)F
InChIInChI=1S/C15H12F6N8/c16-14(17,18)1-3-28-9(5-15(19,20)21)12-26-24-8-29(12)10-6-23-13(25-11(10)28)27-4-2-22-7-27/h2,4,6-9H,1,3,5H2/t9-/m1/s1
InChIKeyBTLKACLMBIEAOF-SECBINFHSA-N
MW418.31 g/mol
LogP3.01
Rot. Bonds4

About (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223340) has the molecular formula C15H12F6N8 and a molecular weight of 418.31 g/mol. Its IUPAC name is (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223340
Molecular FormulaC15H12F6N8
Molecular Weight418.31 g/mol
Exact Mass418.11
IUPAC Name(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESFC(F)(F)CCN1c2nc(-n3ccnc3)ncc2-n2cnnc2[C@H]1CC(F)(F)F
InChIInChI=1S/C15H12F6N8/c16-14(17,18)1-3-28-9(5-15(19,20)21)12-26-24-8-29(12)10-6-23-13(25-11(10)28)27-4-2-22-7-27/h2,4,6-9H,1,3,5H2/t9-/m1/s1
InChIKeyBTLKACLMBIEAOF-SECBINFHSA-N
XLogP3.01
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223340) is (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is FC(F)(F)CCN1c2nc(-n3ccnc3)ncc2-n2cnnc2[C@H]1CC(F)(F)F.
What is the InChIKey of (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is BTLKACLMBIEAOF-SECBINFHSA-N. The full InChI is InChI=1S/C15H12F6N8/c16-14(17,18)1-3-28-9(5-15(19,20)21)12-26-24-8-29(12)10-6-23-13(25-11(10)28)27-4-2-22-7-27/h2,4,6-9H,1,3,5H2/t9-/m1/s1.
What are the key properties of (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 418.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).