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

C24H24N4O3 — CID 155209571

IUPAC6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
SMILESC=C(C)c1c[nH]c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12
InChIInChI=1S/C24H24N4O3/c1-4-27-22(15-31-14-17-8-6-5-7-9-17)26-28(24(27)30)18-10-11-19-20(12-18)21(16(2)3)13-25-23(19)29/h5-13H,2,4,14-15H2,1,3H3,(H,25,29)
InChIKeyZDSDHRRZHNJUKF-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.65
Rot. Bonds7

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

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one (PubChem CID 155209571) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
PubChem CID155209571
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
SMILESC=C(C)c1c[nH]c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12
InChIInChI=1S/C24H24N4O3/c1-4-27-22(15-31-14-17-8-6-5-7-9-17)26-28(24(27)30)18-10-11-19-20(12-18)21(16(2)3)13-25-23(19)29/h5-13H,2,4,14-15H2,1,3H3,(H,25,29)
InChIKeyZDSDHRRZHNJUKF-UHFFFAOYSA-N
XLogP3.65
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-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
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
CID 155209779
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
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
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
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-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
CID 175345996
2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
CID 175345899
5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one
CID 155629372

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one?
The IUPAC name of 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) is 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one is C=C(C)c1c[nH]c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12.
What is the InChIKey of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one?
The InChIKey is ZDSDHRRZHNJUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-4-27-22(15-31-14-17-8-6-5-7-9-17)26-28(24(27)30)18-10-11-19-20(12-18)21(16(2)3)13-25-23(19)29/h5-13H,2,4,14-15H2,1,3H3,(H,25,29).
What are the key properties of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one?
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one has a molecular weight of 416.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 155209571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).