5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide

C6H7BrN4O2S — CID 106467331

IUPAC5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
SMILESC#CCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C6H7BrN4O2S/c1-3-4-8-14(12,13)6-5(7)9-10-11(6)2/h1,8H,4H2,2H3
InChIKeyNPWIVMZBTQJDQU-UHFFFAOYSA-N
MW279.12 g/mol
LogP-0.51
Rot. Bonds3

About 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide

5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide (PubChem CID 106467331) has the molecular formula C6H7BrN4O2S and a molecular weight of 279.12 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
PubChem CID106467331
Molecular FormulaC6H7BrN4O2S
Molecular Weight279.12 g/mol
Exact Mass277.95
IUPAC Name5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
SMILESC#CCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C6H7BrN4O2S/c1-3-4-8-14(12,13)6-5(7)9-10-11(6)2/h1,8H,4H2,2H3
InChIKeyNPWIVMZBTQJDQU-UHFFFAOYSA-N
XLogP-0.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
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-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
N-(4-aminobutyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466343
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
CID 106466120
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide (CID 106467331) is 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide is C#CCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide?
The InChIKey is NPWIVMZBTQJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN4O2S/c1-3-4-8-14(12,13)6-5(7)9-10-11(6)2/h1,8H,4H2,2H3.
What are the key properties of 5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide?
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide has a molecular weight of 279.12 g/mol, XLogP of -0.51, 3 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-prop-2-ynyltriazole-4-sulfonamide is sourced from PubChem (CID 106467331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).