6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H7N5OS — CID 169352959

IUPAC6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3cccc(N=C=O)c3)nn12
InChIInChI=1S/C11H7N5OS/c1-7-13-14-11-16(7)15-10(18-11)8-3-2-4-9(5-8)12-6-17/h2-5H,1H3
InChIKeyHJJLKVFAZJHHAU-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.13
Rot. Bonds2

About 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 169352959) has the molecular formula C11H7N5OS and a molecular weight of 257.28 g/mol. Its IUPAC name is 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID169352959
Molecular FormulaC11H7N5OS
Molecular Weight257.28 g/mol
Exact Mass257.04
IUPAC Name6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3cccc(N=C=O)c3)nn12
InChIInChI=1S/C11H7N5OS/c1-7-13-14-11-16(7)15-10(18-11)8-3-2-4-9(5-8)12-6-17/h2-5H,1H3
InChIKeyHJJLKVFAZJHHAU-UHFFFAOYSA-N
XLogP2.13
TPSA72.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
CID 102552335
2-chloro-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136928539
6-(3-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850279
2-methoxy-3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3612421
2-(3-isocyanatophenyl)-1,3-benzothiazole
CID 169353182
3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide
CID 4896661
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 953912

Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 169352959) is 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(-c3cccc(N=C=O)c3)nn12.
What is the InChIKey of 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HJJLKVFAZJHHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5OS/c1-7-13-14-11-16(7)15-10(18-11)8-3-2-4-9(5-8)12-6-17/h2-5H,1H3.
What are the key properties of 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 257.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 169352959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).