2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C23H19ClF4N4O3S — CID 175345883

About 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 175345883) has the molecular formula C23H19ClF4N4O3S and a molecular weight of 542.94 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 175345883
• Molecular Formula: C23H19ClF4N4O3S
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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(Sc4c(F)cccc4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C23H19ClF4N4O3S/c1-2-31-18(11-33)30-32(23(31)34)13-8-12-6-7-29-22(36-20-14(24)4-3-5-15(20)26)19(12)16(9-13)35-17(10-25)21(27)28/h3-9,17,21,33H,2,10-11H2,1H3
• InChIKey: KETWUURLJHHZBM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 175345883) is 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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-chloro-6-fluorophenyl)sulfanyl-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-chloro-6-fluorophenyl)sulfanyl-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(Sc4c(F)cccc4Cl)nccc3c2)c1=O.

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

The InChIKey is KETWUURLJHHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3S/c1-2-31-18(11-33)30-32(23(31)34)13-8-12-6-7-29-22(36-20-14(24)4-3-5-15(20)26)19(12)16(9-13)35-17(10-25)21(27)28/h3-9,17,21,33H,2,10-11H2,1H3.

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

2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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 542.94 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluorophenyl)sulfanyl-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 175345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).