4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one

C23H24F3N5O2S — CID 175752933

IUPAC4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)N([C@@H](C)C(F)(F)F)CC(c2ccccc2SC)=N3)c1=O
InChIInChI=1S/C23H24F3N5O2S/c1-4-29-21(13-32)28-31(22(29)33)15-9-10-17-19(11-15)30(14(2)23(24,25)26)12-18(27-17)16-7-5-6-8-20(16)34-3/h5-11,14,32H,4,12-13H2,1-3H3/t14-/m0/s1
InChIKeyFNTAISKAZGNFBU-AWEZNQCLSA-N
MW491.54 g/mol
LogP4.16
Rot. Bonds6

About 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one

4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one (PubChem CID 175752933) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one
PubChem CID175752933
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)N([C@@H](C)C(F)(F)F)CC(c2ccccc2SC)=N3)c1=O
InChIInChI=1S/C23H24F3N5O2S/c1-4-29-21(13-32)28-31(22(29)33)15-9-10-17-19(11-15)30(14(2)23(24,25)26)12-18(27-17)16-7-5-6-8-20(16)34-3/h5-11,14,32H,4,12-13H2,1-3H3/t14-/m0/s1
InChIKeyFNTAISKAZGNFBU-AWEZNQCLSA-N
XLogP4.16
TPSA75.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-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-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one (CID 175752933) is 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2ccc3c(c2)N([C@@H](C)C(F)(F)F)CC(c2ccccc2SC)=N3)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The InChIKey is FNTAISKAZGNFBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-4-29-21(13-32)28-31(22(29)33)15-9-10-17-19(11-15)30(14(2)23(24,25)26)12-18(27-17)16-7-5-6-8-20(16)34-3/h5-11,14,32H,4,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one has a molecular weight of 491.54 g/mol, XLogP of 4.16, 6 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-[2-(2-methylsulfanylphenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-quinoxalin-6-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 175752933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).