6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

C24H21F3N4O3 — CID 155209637

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc12
InChIInChI=1S/C24H21F3N4O3/c1-4-29-21(13-32)28-31(23(29)34)15-9-10-16-17(11-15)18(14(2)3)12-30(22(16)33)20-8-6-5-7-19(20)24(25,26)27/h5-12,32H,2,4,13H2,1,3H3
InChIKeyNPCPTNIDFPIDIF-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.90
Rot. Bonds5

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 155209637) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID155209637
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc12
InChIInChI=1S/C24H21F3N4O3/c1-4-29-21(13-32)28-31(23(29)34)15-9-10-16-17(11-15)18(14(2)3)12-30(22(16)33)20-8-6-5-7-19(20)24(25,26)27/h5-12,32H,2,4,13H2,1,3H3
InChIKeyNPCPTNIDFPIDIF-UHFFFAOYSA-N
XLogP3.90
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one with MolForge

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Related Compounds

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methoxyphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209536
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209661
2-(2-chloro-3-methoxyphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209463
3-fluoro-8-prop-1-en-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-one
CID 163211152
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
CID 155209571
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one
CID 174234443
2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 177280060
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 154674837
5-(hydroxymethyl)-2-methyl-1-[2-(trifluoromethyl)phenyl]pyridin-4-one
CID 82420554
2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 155209805

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 155209637) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is C=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc12.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is NPCPTNIDFPIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-4-29-21(13-32)28-31(23(29)34)15-9-10-16-17(11-15)18(14(2)3)12-30(22(16)33)20-8-6-5-7-19(20)24(25,26)27/h5-12,32H,2,4,13H2,1,3H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 470.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 155209637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).