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

C23H26F3N5O2S — CID 174234443

IUPAC4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)N(C(C)C(F)(F)F)CC(c2ccccc2SC)N3)c1=O
InChIInChI=1S/C23H26F3N5O2S/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/h5-11,14,18,27,32H,4,12-13H2,1-3H3
InChIKeyDDVRZRRLNVTOGZ-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.19
Rot. Bonds6

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

4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one (PubChem CID 174234443) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one
PubChem CID174234443
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)N(C(C)C(F)(F)F)CC(c2ccccc2SC)N3)c1=O
InChIInChI=1S/C23H26F3N5O2S/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/h5-11,14,18,27,32H,4,12-13H2,1-3H3
InChIKeyDDVRZRRLNVTOGZ-UHFFFAOYSA-N
XLogP4.19
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one (CID 174234443) is 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2ccc3c(c2)N(C(C)C(F)(F)F)CC(c2ccccc2SC)N3)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
The InChIKey is DDVRZRRLNVTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/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/h5-11,14,18,27,32H,4,12-13H2,1-3H3.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one has a molecular weight of 493.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 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-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 174234443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).