3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

C11H12N4O3S — CID 89100430

IUPAC3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc(N=O)n2)c(C)c1
InChIInChI=1S/C11H12N4O3S/c1-7-4-8(2)10(9(3)5-7)19(17,18)15-6-12-11(13-15)14-16/h4-6H,1-3H3
InChIKeyQRTGYBFXIGRMOG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.84
Rot. Bonds3

About 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 89100430) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
PubChem CID89100430
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc(N=O)n2)c(C)c1
InChIInChI=1S/C11H12N4O3S/c1-7-4-8(2)10(9(3)5-7)19(17,18)15-6-12-11(13-15)14-16/h4-6H,1-3H3
InChIKeyQRTGYBFXIGRMOG-UHFFFAOYSA-N
XLogP1.84
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (CID 89100430) is 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is Cc1cc(C)c(S(=O)(=O)n2cnc(N=O)n2)c(C)c1.
What is the InChIKey of 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is QRTGYBFXIGRMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-4-8(2)10(9(3)5-7)19(17,18)15-6-12-11(13-15)14-16/h4-6H,1-3H3.
What are the key properties of 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 280.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 89100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).