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

C19H15ClN4O — CID 118712460

IUPAC5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
SMILESC[C@@H](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/t13-/m1/s1
InChIKeyDRCAQPMJXGJLRF-CYBMUJFWSA-N
MW350.81 g/mol
LogP4.61
Rot. Bonds4

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

5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline (PubChem CID 118712460) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline.

Molecular Properties

Compound Name5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
PubChem CID118712460
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
SMILESC[C@@H](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/t13-/m1/s1
InChIKeyDRCAQPMJXGJLRF-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The IUPAC name of 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline (CID 118712460) is 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline.
What is the SMILES notation for 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The canonical SMILES for 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline is C[C@@H](Oc1cccc2cnccc12)c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
The InChIKey is DRCAQPMJXGJLRF-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of 5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline?
5-[(1R)-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-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline is sourced from PubChem (CID 118712460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).