3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline

C16H17ClN4O — CID 166549898

IUPAC3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline
SMILESCC(C)c1ccc(OCCn2ccnn2)c2cnc(Cl)cc12
InChIInChI=1S/C16H17ClN4O/c1-11(2)12-3-4-15(14-10-18-16(17)9-13(12)14)22-8-7-21-6-5-19-20-21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNHDJJXVYQIWVOQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.68
Rot. Bonds5

About 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline

3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline (PubChem CID 166549898) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline
PubChem CID166549898
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline
SMILESCC(C)c1ccc(OCCn2ccnn2)c2cnc(Cl)cc12
InChIInChI=1S/C16H17ClN4O/c1-11(2)12-3-4-15(14-10-18-16(17)9-13(12)14)22-8-7-21-6-5-19-20-21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNHDJJXVYQIWVOQ-UHFFFAOYSA-N
XLogP3.68
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
2-chloro-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazoline
CID 141020611
4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 166549955
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]triazole
CID 86816529
4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile
CID 69373305
3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
1-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole
CID 91661154
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043
2-chloro-5-propan-2-yl-4-propan-2-yloxypyridine
CID 167456388
N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
CID 166549861
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline?
The IUPAC name of 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline (CID 166549898) is 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline.
What is the SMILES notation for 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline?
The canonical SMILES for 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline is CC(C)c1ccc(OCCn2ccnn2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline?
The InChIKey is NHDJJXVYQIWVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11(2)12-3-4-15(14-10-18-16(17)9-13(12)14)22-8-7-21-6-5-19-20-21/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline?
3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline has a molecular weight of 316.79 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline is sourced from PubChem (CID 166549898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).