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

C7H14BrN5O2S — CID 106466972

IUPAC5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
SMILESCNCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H14BrN5O2S/c1-9-4-3-5-10-16(14,15)7-6(8)11-12-13(7)2/h9-10H,3-5H2,1-2H3
InChIKeyPKCPUOMMVDPXGS-UHFFFAOYSA-N
MW312.19 g/mol
LogP-0.53
Rot. Bonds6

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

5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide (PubChem CID 106466972) has the molecular formula C7H14BrN5O2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
PubChem CID106466972
Molecular FormulaC7H14BrN5O2S
Molecular Weight312.19 g/mol
Exact Mass311.01
IUPAC Name5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
SMILESCNCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H14BrN5O2S/c1-9-4-3-5-10-16(14,15)7-6(8)11-12-13(7)2/h9-10H,3-5H2,1-2H3
InChIKeyPKCPUOMMVDPXGS-UHFFFAOYSA-N
XLogP-0.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
N-(4-aminobutyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466343
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide
CID 106467584
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
CID 106466969
5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide (CID 106466972) is 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide is CNCCCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide?
The InChIKey is PKCPUOMMVDPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrN5O2S/c1-9-4-3-5-10-16(14,15)7-6(8)11-12-13(7)2/h9-10H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide has a molecular weight of 312.19 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide is sourced from PubChem (CID 106466972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).