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

C13H14ClF3N6 — CID 87223310

IUPAC7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nncn2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-12(2)10-21-19-7-22(10)8-6-18-11(14)20-9(8)23(12)5-4-13(15,16)17/h6-7H,3-5H2,1-2H3
InChIKeyLHUADLAUAHVRFN-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.11
Rot. Bonds3

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

7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223310) has the molecular formula C13H14ClF3N6 and a molecular weight of 346.74 g/mol. Its IUPAC name is 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223310
Molecular FormulaC13H14ClF3N6
Molecular Weight346.74 g/mol
Exact Mass346.09
IUPAC Name7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nncn2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-12(2)10-21-19-7-22(10)8-6-18-11(14)20-9(8)23(12)5-4-13(15,16)17/h6-7H,3-5H2,1-2H3
InChIKeyLHUADLAUAHVRFN-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (CID 87223310) is 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is CCC1(C)c2nncn2-c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is LHUADLAUAHVRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6/c1-3-12(2)10-21-19-7-22(10)8-6-18-11(14)20-9(8)23(12)5-4-13(15,16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 346.74 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).