(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C17H18Cl2N4O4S — CID 25033953

IUPAC(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](c2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)O1
InChIInChI=1S/C17H18Cl2N4O4S/c1-17(2)26-13(12(25)6-24)14(27-17)15-20-21-16-23(15)22-11(7-28-16)9-4-3-8(18)5-10(9)19/h3-5,12-14,24-25H,6-7H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeySENOOIBRBKNTRX-MCIONIFRSA-N
MW445.33 g/mol
LogP2.49
Rot. Bonds4

About (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 25033953) has the molecular formula C17H18Cl2N4O4S and a molecular weight of 445.33 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID25033953
Molecular FormulaC17H18Cl2N4O4S
Molecular Weight445.33 g/mol
Exact Mass444.04
IUPAC Name(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](c2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)O1
InChIInChI=1S/C17H18Cl2N4O4S/c1-17(2)26-13(12(25)6-24)14(27-17)15-20-21-16-23(15)22-11(7-28-16)9-4-3-8(18)5-10(9)19/h3-5,12-14,24-25H,6-7H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeySENOOIBRBKNTRX-MCIONIFRSA-N
XLogP2.49
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 25033953) is (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is CC1(C)O[C@H]([C@H](O)CO)[C@@H](c2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)O1.
What is the InChIKey of (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is SENOOIBRBKNTRX-MCIONIFRSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4S/c1-17(2)26-13(12(25)6-24)14(27-17)15-20-21-16-23(15)22-11(7-28-16)9-4-3-8(18)5-10(9)19/h3-5,12-14,24-25H,6-7H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 445.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-5-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 25033953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).