2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one

C19H16N4O3S — CID 139995843

IUPAC2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one
SMILESCS(=O)(=O)c1ccc(Cn2cc(-n3cnnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H16N4O3S/c1-27(25,26)15-8-6-14(7-9-15)10-22-11-18(23-12-20-21-13-23)16-4-2-3-5-17(16)19(22)24/h2-9,11-13H,10H2,1H3
InChIKeyFIGQOYMUJUOCRW-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.03
Rot. Bonds4

About 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one

2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one (PubChem CID 139995843) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one
PubChem CID139995843
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one
SMILESCS(=O)(=O)c1ccc(Cn2cc(-n3cnnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H16N4O3S/c1-27(25,26)15-8-6-14(7-9-15)10-22-11-18(23-12-20-21-13-23)16-4-2-3-5-17(16)19(22)24/h2-9,11-13H,10H2,1H3
InChIKeyFIGQOYMUJUOCRW-UHFFFAOYSA-N
XLogP2.03
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one (CID 139995843) is 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one is CS(=O)(=O)c1ccc(Cn2cc(-n3cnnc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one?
The InChIKey is FIGQOYMUJUOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-27(25,26)15-8-6-14(7-9-15)10-22-11-18(23-12-20-21-13-23)16-4-2-3-5-17(16)19(22)24/h2-9,11-13H,10H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one?
2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one has a molecular weight of 380.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-4-(1,2,4-triazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 139995843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).