5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine

C18H20F3N5O2 — CID 11246436

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine
SMILESCCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C18H20F3N5O2/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21/h7-9,11H,5-6H2,1-4H3
InChIKeyOMSIJNHIKWBCMY-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.47
Rot. Bonds6

About 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine (PubChem CID 11246436) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine
PubChem CID11246436
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine
SMILESCCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C18H20F3N5O2/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21/h7-9,11H,5-6H2,1-4H3
InChIKeyOMSIJNHIKWBCMY-UHFFFAOYSA-N
XLogP4.47
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine (CID 11246436) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine is CCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine?
The InChIKey is OMSIJNHIKWBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine has a molecular weight of 395.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yltriazolo[4,5-b]pyrazine is sourced from PubChem (CID 11246436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).