4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile

C20H18N4S — CID 646160

IUPAC4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile
SMILESCC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21
InChIInChI=1S/C20H18N4S/c1-20(2)11-16-5-3-4-6-17(16)18-22-23-19(24(18)20)25-13-15-9-7-14(12-21)8-10-15/h3-10H,11,13H2,1-2H3
InChIKeyBPIVLJUIHNSFSW-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.40
Rot. Bonds3

About 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile

4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 646160) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile
PubChem CID646160
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile
SMILESCC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21
InChIInChI=1S/C20H18N4S/c1-20(2)11-16-5-3-4-6-17(16)18-22-23-19(24(18)20)25-13-15-9-7-14(12-21)8-10-15/h3-10H,11,13H2,1-2H3
InChIKeyBPIVLJUIHNSFSW-UHFFFAOYSA-N
XLogP4.40
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile (CID 646160) is 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile is CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21.
What is the InChIKey of 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BPIVLJUIHNSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-20(2)11-16-5-3-4-6-17(16)18-22-23-19(24(18)20)25-13-15-9-7-14(12-21)8-10-15/h3-10H,11,13H2,1-2H3.
What are the key properties of 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile?
4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 346.46 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 646160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).