(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol

C20H20N4O5 — CID 139229655

IUPAC(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)C(O)c1nnc2c(-c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C20H20N4O5/c25-10-14(26)16(27)17(28)18(29)20-23-22-19-15(11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(19)20/h1-9,14,16-18,25-29H,10H2/t14-,16+,17+,18?/m1/s1
InChIKeyLPGHFBZYOOBXDK-JFEOELNJSA-N
MW396.40 g/mol
LogP0.05
Rot. Bonds6

About (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol

(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol (PubChem CID 139229655) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol
PubChem CID139229655
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)C(O)c1nnc2c(-c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C20H20N4O5/c25-10-14(26)16(27)17(28)18(29)20-23-22-19-15(11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(19)20/h1-9,14,16-18,25-29H,10H2/t14-,16+,17+,18?/m1/s1
InChIKeyLPGHFBZYOOBXDK-JFEOELNJSA-N
XLogP0.05
TPSA144.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol
CID 139229651
N-cyclohexyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-amine
CID 10854865
(1S,2R,3R,4R)-1-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol
CID 11826357
1-(dichloromethyl)-4-ethyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 13133618
(2R,3R,5E)-5-[(3-phenylquinoxalin-2-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
CID 139229642
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
1-(methylsulfanylmethyl)-3-phenylquinoxalin-2-one
CID 56693755
(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 131884748
(2S,3R,4R,5R)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 165358065
3-[2-[(4-phenylphenyl)methyl]benzimidazol-1-yl]propane-1,2-diol
CID 45144782
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 163388356

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol?
The IUPAC name of (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) is (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol is OC[C@@H](O)[C@H](O)[C@H](O)C(O)c1nnc2c(-c3ccccc3)nc3ccccc3n12.
What is the InChIKey of (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol?
The InChIKey is LPGHFBZYOOBXDK-JFEOELNJSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-10-14(26)16(27)17(28)18(29)20-23-22-19-15(11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(19)20/h1-9,14,16-18,25-29H,10H2/t14-,16+,17+,18?/m1/s1.
What are the key properties of (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol?
(2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol has a molecular weight of 396.40 g/mol, XLogP of 0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 139229655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).