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

C14H16ClF3N6 — CID 87223308

IUPAC7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C14H16ClF3N6/c1-4-13(3)11-22-21-8(2)24(11)9-7-19-12(15)20-10(9)23(13)6-5-14(16,17)18/h7H,4-6H2,1-3H3
InChIKeyRJDRSWXETKLMKX-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.42
Rot. Bonds3

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

7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223308) has the molecular formula C14H16ClF3N6 and a molecular weight of 360.77 g/mol. Its IUPAC name is 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223308
Molecular FormulaC14H16ClF3N6
Molecular Weight360.77 g/mol
Exact Mass360.11
IUPAC Name7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C14H16ClF3N6/c1-4-13(3)11-22-21-8(2)24(11)9-7-19-12(15)20-10(9)23(13)6-5-14(16,17)18/h7H,4-6H2,1-3H3
InChIKeyRJDRSWXETKLMKX-UHFFFAOYSA-N
XLogP3.42
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.42
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-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (CID 87223308) is 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is CCC1(C)c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is RJDRSWXETKLMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6/c1-4-13(3)11-22-21-8(2)24(11)9-7-19-12(15)20-10(9)23(13)6-5-14(16,17)18/h7H,4-6H2,1-3H3.
What are the key properties of 7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 360.77 g/mol, XLogP of 3.42, 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-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).