3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide

C13H11Cl2N5O2S — CID 110401107

IUPAC3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C13H11Cl2N5O2S/c1-6-17-18-13-20(6)19-9(23-13)5-16-12(21)10-7(14)3-4-8(15)11(10)22-2/h3-4H,5H2,1-2H3,(H,16,21)
InChIKeyQMLSAGLCWWWHNJ-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.74
Rot. Bonds4

About 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide

3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide (PubChem CID 110401107) has the molecular formula C13H11Cl2N5O2S and a molecular weight of 372.24 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
PubChem CID110401107
Molecular FormulaC13H11Cl2N5O2S
Molecular Weight372.24 g/mol
Exact Mass371.00
IUPAC Name3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C13H11Cl2N5O2S/c1-6-17-18-13-20(6)19-9(23-13)5-16-12(21)10-7(14)3-4-8(15)11(10)22-2/h3-4H,5H2,1-2H3,(H,16,21)
InChIKeyQMLSAGLCWWWHNJ-UHFFFAOYSA-N
XLogP2.74
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401102
3,6-dichloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methoxybenzamide
CID 110443047
3,6-dichloro-2-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110443046
4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
CID 110401046
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 110401028
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
3,6-dichloro-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 110443051
3,6-dichloro-2-methoxy-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319582
3-methoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400889
2,6-dimethoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401691
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]methanesulfonamide
CID 110401126

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The IUPAC name of 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide (CID 110401107) is 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide.
What is the SMILES notation for 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The canonical SMILES for 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide is COc1c(Cl)ccc(Cl)c1C(=O)NCc1nn2c(C)nnc2s1.
What is the InChIKey of 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The InChIKey is QMLSAGLCWWWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O2S/c1-6-17-18-13-20(6)19-9(23-13)5-16-12(21)10-7(14)3-4-8(15)11(10)22-2/h3-4H,5H2,1-2H3,(H,16,21).
What are the key properties of 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide has a molecular weight of 372.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide is sourced from PubChem (CID 110401107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).