3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole

C19H12N6O — CID 167918167

IUPAC3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole
SMILESc1ccc(-n2cc(-c3nc(-c4nccc5ccccc45)no3)nn2)cc1
InChIInChI=1S/C19H12N6O/c1-2-7-14(8-3-1)25-12-16(22-24-25)19-21-18(23-26-19)17-15-9-5-4-6-13(15)10-11-20-17/h1-12H
InChIKeyTUGYUUFDFIVPMI-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.53
Rot. Bonds3

About 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole

3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole (PubChem CID 167918167) has the molecular formula C19H12N6O and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole
PubChem CID167918167
Molecular FormulaC19H12N6O
Molecular Weight340.35 g/mol
Exact Mass340.11
IUPAC Name3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole
SMILESc1ccc(-n2cc(-c3nc(-c4nccc5ccccc45)no3)nn2)cc1
InChIInChI=1S/C19H12N6O/c1-2-7-14(8-3-1)25-12-16(22-24-25)19-21-18(23-26-19)17-15-9-5-4-6-13(15)10-11-20-17/h1-12H
InChIKeyTUGYUUFDFIVPMI-UHFFFAOYSA-N
XLogP3.53
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole
CID 53169948
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
CID 63948422
3-[1-(3-chlorophenyl)triazol-4-yl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53169988
3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
CID 63949892
N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
CID 63950489
2-amino-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 63949235
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
CID 135429377
5-(2,5-dimethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 11232865
1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 63948418
3-(1-methylpiperazin-2-yl)-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960090
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole (CID 167918167) is 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole is c1ccc(-n2cc(-c3nc(-c4nccc5ccccc45)no3)nn2)cc1.
What is the InChIKey of 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is TUGYUUFDFIVPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O/c1-2-7-14(8-3-1)25-12-16(22-24-25)19-21-18(23-26-19)17-15-9-5-4-6-13(15)10-11-20-17/h1-12H.
What are the key properties of 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole?
3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 340.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-5-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167918167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).