2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one

C19H19F3N4O4 — CID 175809035

IUPAC2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one
SMILESCC(Oc1cc(-n2nc[nH]c2=O)cc2ccnc(OC3CCOCC3)c12)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-11(19(20,21)22)29-15-9-13(26-18(27)24-10-25-26)8-12-2-5-23-17(16(12)15)30-14-3-6-28-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,24,25,27)
InChIKeyCWJOGKXHBITUPU-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one

2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one (PubChem CID 175809035) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one
PubChem CID175809035
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one
SMILESCC(Oc1cc(-n2nc[nH]c2=O)cc2ccnc(OC3CCOCC3)c12)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-11(19(20,21)22)29-15-9-13(26-18(27)24-10-25-26)8-12-2-5-23-17(16(12)15)30-14-3-6-28-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,24,25,27)
InChIKeyCWJOGKXHBITUPU-UHFFFAOYSA-N
XLogP3.00
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692315
2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704240
2-[1-[(3-chloro-2,5-dimethyl-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166517705
[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
CID 166692323
2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704175
1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline
CID 172810583
3-methyl-4-(oxan-4-yloxy)-2H-pyrazolo[4,3-c]pyridine
CID 59618824
[2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
CID 172687115
1-methyl-4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridine
CID 71037327
3-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942365

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one (CID 175809035) is 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one is CC(Oc1cc(-n2nc[nH]c2=O)cc2ccnc(OC3CCOCC3)c12)C(F)(F)F.
What is the InChIKey of 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is CWJOGKXHBITUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-11(19(20,21)22)29-15-9-13(26-18(27)24-10-25-26)8-12-2-5-23-17(16(12)15)30-14-3-6-28-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,24,25,27).
What are the key properties of 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one?
2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 424.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 175809035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).