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

C15H19N3 — CID 711939

IUPAC5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCCc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H19N3/c1-4-7-13-16-17-14-12-9-6-5-8-11(12)10-15(2,3)18(13)14/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyPKTLCYHMJFZLKT-UHFFFAOYSA-N
MW241.34 g/mol
LogP3.19
Rot. Bonds2

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

5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 711939) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID711939
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCCc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H19N3/c1-4-7-13-16-17-14-12-9-6-5-8-11(12)10-15(2,3)18(13)14/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyPKTLCYHMJFZLKT-UHFFFAOYSA-N
XLogP3.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.19
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-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 711939) is 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CCCc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is PKTLCYHMJFZLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-4-7-13-16-17-14-12-9-6-5-8-11(12)10-15(2,3)18(13)14/h5-6,8-9H,4,7,10H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 241.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-propyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 711939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).