4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one

C21H25F3N4O4 — CID 166517733

IUPAC4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(OCC(C)C)nccc3c2)c1=O
InChIInChI=1S/C21H25F3N4O4/c1-5-27-17(10-29)26-28(20(27)30)15-8-14-6-7-25-19(31-11-12(2)3)18(14)16(9-15)32-13(4)21(22,23)24/h6-9,12-13,29H,5,10-11H2,1-4H3/t13-/m0/s1
InChIKeyDHQYWCVGHMBQCX-ZDUSSCGKSA-N
MW454.45 g/mol
LogP3.46
Rot. Bonds8

About 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one

4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one (PubChem CID 166517733) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
PubChem CID166517733
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(OCC(C)C)nccc3c2)c1=O
InChIInChI=1S/C21H25F3N4O4/c1-5-27-17(10-29)26-28(20(27)30)15-8-14-6-7-25-19(31-11-12(2)3)18(14)16(9-15)32-13(4)21(22,23)24/h6-9,12-13,29H,5,10-11H2,1-4H3/t13-/m0/s1
InChIKeyDHQYWCVGHMBQCX-ZDUSSCGKSA-N
XLogP3.46
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one (CID 166517733) is 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(OCC(C)C)nccc3c2)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The InChIKey is DHQYWCVGHMBQCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-5-27-17(10-29)26-28(20(27)30)15-8-14-6-7-25-19(31-11-12(2)3)18(14)16(9-15)32-13(4)21(22,23)24/h6-9,12-13,29H,5,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one has a molecular weight of 454.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 166517733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).