5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C13H12F3N3 — CID 754288

IUPAC5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H12F3N3/c1-12(2)7-8-5-3-4-6-9(8)10-17-18-11(19(10)12)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyLNQTTXCPKUJARK-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.26
Rot. Bonds

About 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 754288) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID754288
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H12F3N3/c1-12(2)7-8-5-3-4-6-9(8)10-17-18-11(19(10)12)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyLNQTTXCPKUJARK-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 754288) is 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21.
What is the InChIKey of 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is LNQTTXCPKUJARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-12(2)7-8-5-3-4-6-9(8)10-17-18-11(19(10)12)13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 267.25 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 754288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).