5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline

C19H15ClN4O — CID 67473776

IUPAC5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
SMILESCC(Oc1cccc2cnccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H15ClN4O/c1-13(25-19-4-2-3-14-11-21-10-9-17(14)19)18-12-24(23-22-18)16-7-5-15(20)6-8-16/h2-13H,1H3
InChIKeyDRCAQPMJXGJLRF-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.61
Rot. Bonds4

About 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline

5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline (PubChem CID 67473776) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline.

Molecular Properties

Compound Name5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
PubChem CID67473776
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
SMILESCC(Oc1cccc2cnccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H15ClN4O/c1-13(25-19-4-2-3-14-11-21-10-9-17(14)19)18-12-24(23-22-18)16-7-5-15(20)6-8-16/h2-13H,1H3
InChIKeyDRCAQPMJXGJLRF-UHFFFAOYSA-N
XLogP4.61
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
CID 130302325
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
CID 130309417
2-isoquinolin-5-yloxybut-3-en-1-ol
CID 166518489
5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 70505101
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
N-[(1-isoquinolin-5-yltriazol-4-yl)methyl]propan-2-amine
CID 66205487
[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate
CID 135034607
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine
CID 43681264
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
4-isoquinolin-5-yl-6-propan-2-yloxypyrimidin-2-amine
CID 119062339

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The IUPAC name of 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline (CID 67473776) is 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline.
What is the SMILES notation for 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The canonical SMILES for 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline is CC(Oc1cccc2cnccc12)c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The InChIKey is DRCAQPMJXGJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-13(25-19-4-2-3-14-11-21-10-9-17(14)19)18-12-24(23-22-18)16-7-5-15(20)6-8-16/h2-13H,1H3.
What are the key properties of 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline has a molecular weight of 350.81 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline is sourced from PubChem (CID 67473776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).