5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole

C15H14N2S — CID 46244190

IUPAC5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole
SMILESCc1cc(C)c(-c2ccc3nsnc3c2)c(C)c1
InChIInChI=1S/C15H14N2S/c1-9-6-10(2)15(11(3)7-9)12-4-5-13-14(8-12)17-18-16-13/h4-8H,1-3H3
InChIKeyXLMDNQLFWLPYQN-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.28
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole

5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole (PubChem CID 46244190) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole
PubChem CID46244190
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole
SMILESCc1cc(C)c(-c2ccc3nsnc3c2)c(C)c1
InChIInChI=1S/C15H14N2S/c1-9-6-10(2)15(11(3)7-9)12-4-5-13-14(8-12)17-18-16-13/h4-8H,1-3H3
InChIKeyXLMDNQLFWLPYQN-UHFFFAOYSA-N
XLogP4.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-1H-benzotriazole
CID 77849
5,6-Dimethyl-2,1,3-benzoselenadiazole
CID 96655
5-Methylpiazselenol
CID 96824
1H-naphtho(2,3-d)triazole
CID 123045
5,6-Dimethyl-2,1,3-benzothiadiazole
CID 690255
Phenanthro[9,10-c][1,2,5]selenadiazole
CID 357320
1H-Benzotriazole, 6-butyl-, sodium salt (1:1)
CID 44144773
Naphtho(2,3-c)(1,2,5)selenadiazole
CID 357321
5-Methyl-2,1,3-benzothiadiazole
CID 2781249
4-Methyl-2,1,3-benzothiadiazole
CID 2781262
4,4'-(Benzo(c)(1,2,5)thiadiazole-4,7-diyl)dianiline
CID 102396363
5,5'-Bi-2,1,3-benzoselenadiazole
CID 228788

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole (CID 46244190) is 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole is Cc1cc(C)c(-c2ccc3nsnc3c2)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is XLMDNQLFWLPYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-9-6-10(2)15(11(3)7-9)12-4-5-13-14(8-12)17-18-16-13/h4-8H,1-3H3.
What are the key properties of 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole?
5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 254.36 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 46244190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).