(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

C21H22N4O5S — CID 11826357

IUPAC(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
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2
InChIInChI=1S/C21H22N4O5S/c26-10-16(27)17(28)18(29)19(30)20-22-23-21-25(20)24-15(11-31-21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16-19,26-30H,10-11H2/t16-,17-,18+,19-/m1/s1
InChIKeyUQFRQQKLWRHQTG-AKHDSKFASA-N
MW442.50 g/mol
LogP0.41
Rot. Bonds7

About (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

(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 (PubChem CID 11826357) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11826357
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name(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
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2
InChIInChI=1S/C21H22N4O5S/c26-10-16(27)17(28)18(29)19(30)20-22-23-21-25(20)24-15(11-31-21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16-19,26-30H,10-11H2/t16-,17-,18+,19-/m1/s1
InChIKeyUQFRQQKLWRHQTG-AKHDSKFASA-N
XLogP0.41
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
CID 24997852
4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol
CID 59338842
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
6-(4-methylphenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56736484
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295443
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24874105
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 102288529
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2.
What is the InChIKey of (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?
The InChIKey is UQFRQQKLWRHQTG-AKHDSKFASA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-10-16(27)17(28)18(29)19(30)20-22-23-21-25(20)24-15(11-31-21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16-19,26-30H,10-11H2/t16-,17-,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.50 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11826357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).