3-[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

C31H27F3N4O3 — CID 175695578

About 3-[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

3-[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 (PubChem CID 175695578) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[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.

Molecular Properties

• Compound Name: 3-[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
• PubChem CID: 175695578
• Molecular Formula: C31H27F3N4O3
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.20
• IUPAC Name: 3-[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
• SMILES: C=C(C)c1c(-n2nc(COCc3ccccc3)n(CC)c2=O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12
• InChI: InChI=1S/C31H27F3N4O3/c1-4-36-26(19-41-18-21-12-6-5-7-13-21)35-38(30(36)40)28-27(20(2)3)22-14-8-9-15-23(22)29(39)37(28)25-17-11-10-16-24(25)31(32,33)34/h5-17H,2,4,18-19H2,1,3H3
• InChIKey: UWFPYIWKZKCMLZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 71.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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?

The IUPAC name of 3-[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 175695578) is 3-[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.

What is the SMILES notation for 3-[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?

The canonical SMILES for 3-[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 is C=C(C)c1c(-n2nc(COCc3ccccc3)n(CC)c2=O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12.

What is the InChIKey of 3-[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?

The InChIKey is UWFPYIWKZKCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c1-4-36-26(19-41-18-21-12-6-5-7-13-21)35-38(30(36)40)28-27(20(2)3)22-14-8-9-15-23(22)29(39)37(28)25-17-11-10-16-24(25)31(32,33)34/h5-17H,2,4,18-19H2,1,3H3.

What are the key properties of 3-[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?

3-[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 has a molecular weight of 560.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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 is sourced from PubChem (CID 175695578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).