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

C29H25ClF3N5O4 — CID 166692357

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

2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 166692357) has the molecular formula C29H25ClF3N5O4 and a molecular weight of 600.00 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166692357
• Molecular Formula: C29H25ClF3N5O4
• Molecular Weight: 600.00 g/mol
• Exact Mass: 599.15
• IUPAC Name: 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4ncccc4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C29H25ClF3N5O4/c1-3-37-24(17-40-16-19-8-5-4-6-9-19)36-38(28(37)39)21-14-20-11-13-35-27(42-26-22(30)10-7-12-34-26)25(20)23(15-21)41-18(2)29(31,32)33/h4-15,18H,3,16-17H2,1-2H3
• InChIKey: HSLLIGQEPFABMG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.00
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 166692357) is 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4ncccc4Cl)nccc3c2)c1=O.

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

The InChIKey is HSLLIGQEPFABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O4/c1-3-37-24(17-40-16-19-8-5-4-6-9-19)36-38(28(37)39)21-14-20-11-13-35-27(42-26-22(30)10-7-12-34-26)25(20)23(15-21)41-18(2)29(31,32)33/h4-15,18H,3,16-17H2,1-2H3.

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

2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 600.00 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166692357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).