2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C24H24F3N5O4 — CID 175386032

About 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 175386032) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 175386032
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(C)ccnc4C)nccc3c2)c1=O
• InChI: InChI=1S/C24H24F3N5O4/c1-4-31-19(12-33)30-32(24(31)34)16-9-15-6-8-29-23(36-21-13(2)5-7-28-14(21)3)20(15)17(10-16)35-18(11-25)22(26)27/h5-10,18,22,33H,4,11-12H2,1-3H3
• InChIKey: XKQCJVPCBTVGOE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 175386032) is 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(C)ccnc4C)nccc3c2)c1=O.

What is the InChIKey of 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is XKQCJVPCBTVGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-4-31-19(12-33)30-32(24(31)34)16-9-15-6-8-29-23(36-21-13(2)5-7-28-14(21)3)20(15)17(10-16)35-18(11-25)22(26)27/h5-10,18,22,33H,4,11-12H2,1-3H3.

What are the key properties of 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 503.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 175386032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).