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

C13H11ClF6N6 — CID 87223301

IUPAC7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(Cl)nc1N(CCC(F)(F)F)C2CC(F)(F)F
InChIInChI=1S/C13H11ClF6N6/c1-6-23-24-10-7(4-13(18,19)20)25(3-2-12(15,16)17)9-8(26(6)10)5-21-11(14)22-9/h5,7H,2-4H2,1H3
InChIKeyHPBVFYFGXSKDFG-UHFFFAOYSA-N
MW400.71 g/mol
LogP3.79
Rot. Bonds3

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

7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223301) has the molecular formula C13H11ClF6N6 and a molecular weight of 400.71 g/mol. Its IUPAC name is 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223301
Molecular FormulaC13H11ClF6N6
Molecular Weight400.71 g/mol
Exact Mass400.06
IUPAC Name7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(Cl)nc1N(CCC(F)(F)F)C2CC(F)(F)F
InChIInChI=1S/C13H11ClF6N6/c1-6-23-24-10-7(4-13(18,19)20)25(3-2-12(15,16)17)9-8(26(6)10)5-21-11(14)22-9/h5,7H,2-4H2,1H3
InChIKeyHPBVFYFGXSKDFG-UHFFFAOYSA-N
XLogP3.79
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223301) is 7-chloro-1-methyl-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 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is Cc1nnc2n1-c1cnc(Cl)nc1N(CCC(F)(F)F)C2CC(F)(F)F.
What is the InChIKey of 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is HPBVFYFGXSKDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF6N6/c1-6-23-24-10-7(4-13(18,19)20)25(3-2-12(15,16)17)9-8(26(6)10)5-21-11(14)22-9/h5,7H,2-4H2,1H3.
What are the key properties of 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 400.71 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).