N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide

C11H13BrN4O2S — CID 146135501

IUPACN-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide
SMILESCc1cc(Br)ccc1-n1cc(CNS(C)(=O)=O)nn1
InChIInChI=1S/C11H13BrN4O2S/c1-8-5-9(12)3-4-11(8)16-7-10(14-15-16)6-13-19(2,17)18/h3-5,7,13H,6H2,1-2H3
InChIKeyIKMNECFPAIBNLW-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.39
Rot. Bonds4

About N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide

N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide (PubChem CID 146135501) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide
PubChem CID146135501
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC NameN-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide
SMILESCc1cc(Br)ccc1-n1cc(CNS(C)(=O)=O)nn1
InChIInChI=1S/C11H13BrN4O2S/c1-8-5-9(12)3-4-11(8)16-7-10(14-15-16)6-13-19(2,17)18/h3-5,7,13H,6H2,1-2H3
InChIKeyIKMNECFPAIBNLW-UHFFFAOYSA-N
XLogP1.39
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(4-bromophenyl)triazol-4-yl]propan-2-yl]benzenesulfonamide
CID 172463549
1H-1,2,3-Triazole,1-(4-bromo-2,6-dimethylphenyl)-4-(trifluoromethyl)-
CID 68156687
[1-[4-Bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 62053769
4-(2-Bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole
CID 62400983
4-bromo-N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 62755441
2-[1-[4-Bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
CID 63998524
[1-[4-Bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 64854378
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine
CID 66205908
N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66206100
N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66206101
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine
CID 66206308
N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
CID 66206309

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide (CID 146135501) is N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide is Cc1cc(Br)ccc1-n1cc(CNS(C)(=O)=O)nn1.
What is the InChIKey of N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide?
The InChIKey is IKMNECFPAIBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-8-5-9(12)3-4-11(8)16-7-10(14-15-16)6-13-19(2,17)18/h3-5,7,13H,6H2,1-2H3.
What are the key properties of N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide?
N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 146135501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).