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

C19H19N3S — CID 864013

IUPAC3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(SCc3ccccc3)n21
InChIInChI=1S/C19H19N3S/c1-19(2)12-15-10-6-7-11-16(15)17-20-21-18(22(17)19)23-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyHXAWBIACXVCHCO-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.53
Rot. Bonds3

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

3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 864013) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID864013
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(SCc3ccccc3)n21
InChIInChI=1S/C19H19N3S/c1-19(2)12-15-10-6-7-11-16(15)17-20-21-18(22(17)19)23-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyHXAWBIACXVCHCO-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 864013) is 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(SCc3ccccc3)n21.
What is the InChIKey of 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is HXAWBIACXVCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-19(2)12-15-10-6-7-11-16(15)17-20-21-18(22(17)19)23-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 321.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 864013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).