2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide

C19H17N5O4S2 — CID 66572154

IUPAC2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(C(N)=O)c(O)c2)CS3)cc1
InChIInChI=1S/C19H17N5O4S2/c1-30(27,28)13-5-2-11(3-6-13)8-17-21-22-19-24(17)23-15(10-29-19)12-4-7-14(18(20)26)16(25)9-12/h2-7,9,25H,8,10H2,1H3,(H2,20,26)
InChIKeyNQQSKOPBTKRJJB-UHFFFAOYSA-N
MW443.51 g/mol
LogP1.43
Rot. Bonds5

About 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide

2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide (PubChem CID 66572154) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide
PubChem CID66572154
Molecular FormulaC19H17N5O4S2
Molecular Weight443.51 g/mol
Exact Mass443.07
IUPAC Name2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(C(N)=O)c(O)c2)CS3)cc1
InChIInChI=1S/C19H17N5O4S2/c1-30(27,28)13-5-2-11(3-6-13)8-17-21-22-19-24(17)23-15(10-29-19)12-4-7-14(18(20)26)16(25)9-12/h2-7,9,25H,8,10H2,1H3,(H2,20,26)
InChIKeyNQQSKOPBTKRJJB-UHFFFAOYSA-N
XLogP1.43
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
CID 66572266
2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide
CID 135611102
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295460
2-hydroxy-4-methylsulfonylbenzamide
CID 90873956
3-[(4-chlorophenyl)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136702
3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4004274
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408
6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90481590
2-[(4-methylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 66848170
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
1-(2-hydroxy-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117359935

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide?
The IUPAC name of 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide (CID 66572154) is 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide is CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(C(N)=O)c(O)c2)CS3)cc1.
What is the InChIKey of 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide?
The InChIKey is NQQSKOPBTKRJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-30(27,28)13-5-2-11(3-6-13)8-17-21-22-19-24(17)23-15(10-29-19)12-4-7-14(18(20)26)16(25)9-12/h2-7,9,25H,8,10H2,1H3,(H2,20,26).
What are the key properties of 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide?
2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzamide is sourced from PubChem (CID 66572154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).