3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C13H15N3 — CID 684391

IUPAC3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C13H15N3/c1-9-14-15-12-11-7-5-4-6-10(11)8-13(2,3)16(9)12/h4-7H,8H2,1-3H3
InChIKeyIASYRMWDVBBQJG-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.54
Rot. Bonds

About 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 684391) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID684391
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C13H15N3/c1-9-14-15-12-11-7-5-4-6-10(11)8-13(2,3)16(9)12/h4-7H,8H2,1-3H3
InChIKeyIASYRMWDVBBQJG-UHFFFAOYSA-N
XLogP2.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 684391) is 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is IASYRMWDVBBQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-9-14-15-12-11-7-5-4-6-10(11)8-13(2,3)16(9)12/h4-7H,8H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 213.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 684391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).