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

C14H13F3N8 — CID 123780116

IUPAC7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)C2
InChIInChI=1S/C14H13F3N8/c1-9-21-22-11-7-23(4-2-14(15,16)17)12-10(25(9)11)6-19-13(20-12)24-5-3-18-8-24/h3,5-6,8H,2,4,7H2,1H3
InChIKeyCAASUJQBVCMHHI-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.82
Rot. Bonds3

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

7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 123780116) has the molecular formula C14H13F3N8 and a molecular weight of 350.31 g/mol. Its IUPAC name is 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID123780116
Molecular FormulaC14H13F3N8
Molecular Weight350.31 g/mol
Exact Mass350.12
IUPAC Name7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)C2
InChIInChI=1S/C14H13F3N8/c1-9-21-22-11-7-23(4-2-14(15,16)17)12-10(25(9)11)6-19-13(20-12)24-5-3-18-8-24/h3,5-6,8H,2,4,7H2,1H3
InChIKeyCAASUJQBVCMHHI-UHFFFAOYSA-N
XLogP1.82
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 123780116) is 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is Cc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)C2.
What is the InChIKey of 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is CAASUJQBVCMHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N8/c1-9-21-22-11-7-23(4-2-14(15,16)17)12-10(25(9)11)6-19-13(20-12)24-5-3-18-8-24/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 350.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 123780116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).