(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C13H14ClF3N6 — CID 87223238

IUPAC(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyDQUJUMMDUBRWIN-MRVPVSSYSA-N
MW346.74 g/mol
LogP3.24
Rot. Bonds3

About (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223238) has the molecular formula C13H14ClF3N6 and a molecular weight of 346.74 g/mol. Its IUPAC name is (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223238
Molecular FormulaC13H14ClF3N6
Molecular Weight346.74 g/mol
Exact Mass346.09
IUPAC Name(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyDQUJUMMDUBRWIN-MRVPVSSYSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223238) is (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is DQUJUMMDUBRWIN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 346.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).