4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline

C20H19ClN4 — CID 68657096

IUPAC4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline
SMILESCC(C)(C)Cn1nnc2c(Cl)c(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C20H19ClN4/c1-20(2,3)12-25-17-9-8-15(18(21)19(17)23-24-25)16-11-22-10-13-6-4-5-7-14(13)16/h4-11H,12H2,1-3H3
InChIKeySJROVFDXZWPBPH-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.35
Rot. Bonds2

About 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline

4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline (PubChem CID 68657096) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline
PubChem CID68657096
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline
SMILESCC(C)(C)Cn1nnc2c(Cl)c(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C20H19ClN4/c1-20(2,3)12-25-17-9-8-15(18(21)19(17)23-24-25)16-11-22-10-13-6-4-5-7-14(13)16/h4-11H,12H2,1-3H3
InChIKeySJROVFDXZWPBPH-UHFFFAOYSA-N
XLogP5.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline?
The IUPAC name of 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline (CID 68657096) is 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline.
What is the SMILES notation for 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline?
The canonical SMILES for 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline is CC(C)(C)Cn1nnc2c(Cl)c(-c3cncc4ccccc34)ccc21.
What is the InChIKey of 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline?
The InChIKey is SJROVFDXZWPBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c1-20(2,3)12-25-17-9-8-15(18(21)19(17)23-24-25)16-11-22-10-13-6-4-5-7-14(13)16/h4-11H,12H2,1-3H3.
What are the key properties of 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline?
4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline has a molecular weight of 350.85 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-(2,2-dimethylpropyl)benzotriazol-5-yl]isoquinoline is sourced from PubChem (CID 68657096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).