5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide

C13H17BrN4O2S — CID 103354562

IUPAC5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide
SMILESCCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(C)cc1
InChIInChI=1S/C13H17BrN4O2S/c1-4-11(10-7-5-9(2)6-8-10)16-21(19,20)13-12(14)15-17-18(13)3/h5-8,11,16H,4H2,1-3H3
InChIKeyPRFWOWNSIAMEOD-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.32
Rot. Bonds5

About 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide (PubChem CID 103354562) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide
PubChem CID103354562
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide
SMILESCCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(C)cc1
InChIInChI=1S/C13H17BrN4O2S/c1-4-11(10-7-5-9(2)6-8-10)16-21(19,20)13-12(14)15-17-18(13)3/h5-8,11,16H,4H2,1-3H3
InChIKeyPRFWOWNSIAMEOD-UHFFFAOYSA-N
XLogP2.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide (CID 103354562) is 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide is CCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(C)cc1.
What is the InChIKey of 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide?
The InChIKey is PRFWOWNSIAMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-4-11(10-7-5-9(2)6-8-10)16-21(19,20)13-12(14)15-17-18(13)3/h5-8,11,16H,4H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide has a molecular weight of 373.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide is sourced from PubChem (CID 103354562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).