(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol

C20H20N4O4 — CID 139229651

IUPAC(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)C(O)c1nnc2c(Cc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C20H20N4O4/c25-11-16(26)17(27)18(28)20-23-22-19-14(10-12-6-2-1-3-7-12)21-13-8-4-5-9-15(13)24(19)20/h1-9,16-18,25-28H,10-11H2/t16-,17+,18?/m1/s1
InChIKeySMKBUHVJNMOHJV-DVKDBIPTSA-N
MW380.40 g/mol
LogP0.62
Rot. Bonds6

About (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol

(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol (PubChem CID 139229651) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol
PubChem CID139229651
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)C(O)c1nnc2c(Cc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C20H20N4O4/c25-11-16(26)17(27)18(28)20-23-22-19-14(10-12-6-2-1-3-7-12)21-13-8-4-5-9-15(13)24(19)20/h1-9,16-18,25-28H,10-11H2/t16-,17+,18?/m1/s1
InChIKeySMKBUHVJNMOHJV-DVKDBIPTSA-N
XLogP0.62
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol
CID 139229655
2,4-dibenzylimidazo[1,2-a]quinoxalin-1-ol
CID 162397146
1-(dichloromethyl)-4-ethyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 13133618
6-benzylindolo[1,2-a]quinoxalin-7-ol
CID 162407924
(2S)-1-amino-3-(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)propan-2-ol
CID 70081241
1-(2-benzylbenzimidazol-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 2861179
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
3-[2-[(4-phenylphenyl)methyl]benzimidazol-1-yl]propane-1,2-diol
CID 45144782
(R)-(1-benzylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 7007591
3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135441421
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol (CID 139229651) is (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)C(O)c1nnc2c(Cc3ccccc3)nc3ccccc3n12.
What is the InChIKey of (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol?
The InChIKey is SMKBUHVJNMOHJV-DVKDBIPTSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-11-16(26)17(27)18(28)20-23-22-19-14(10-12-6-2-1-3-7-12)21-13-8-4-5-9-15(13)24(19)20/h1-9,16-18,25-28H,10-11H2/t16-,17+,18?/m1/s1.
What are the key properties of (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol?
(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol has a molecular weight of 380.40 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 139229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).