5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide

C7H10BrN5O2S — CID 106466354

IUPAC5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H10BrN5O2S/c1-12(5-3-4-9)16(14,15)7-6(8)10-11-13(7)2/h3,5H2,1-2H3
InChIKeyOGLXQUBSAHTVRI-UHFFFAOYSA-N
MW308.16 g/mol
LogP0.11
Rot. Bonds4

About 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide

5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 106466354) has the molecular formula C7H10BrN5O2S and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
PubChem CID106466354
Molecular FormulaC7H10BrN5O2S
Molecular Weight308.16 g/mol
Exact Mass306.97
IUPAC Name5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H10BrN5O2S/c1-12(5-3-4-9)16(14,15)7-6(8)10-11-13(7)2/h3,5H2,1-2H3
InChIKeyOGLXQUBSAHTVRI-UHFFFAOYSA-N
XLogP0.11
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide
CID 106468229
5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide
CID 106468358
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079
5-bromo-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
CID 106467538
5-bromo-N-(3,3-dimethylbutan-2-yl)-N,3-dimethyltriazole-4-sulfonamide
CID 106467722
5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
CID 106468130
N-(azetidin-3-yl)-5-bromo-N,3-dimethyltriazole-4-sulfonamide
CID 106467081
5-bromo-N-cyclopropyl-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467721
5-bromo-N-(1-ethylpiperidin-4-yl)-N,3-dimethyltriazole-4-sulfonamide
CID 106467618
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 103354592
5-bromo-N-ethyl-N-(2-ethylbutyl)-3-methyltriazole-4-sulfonamide
CID 106467629
N-(2-cyanoethyl)-N,1,2-trimethylimidazole-4-sulfonamide
CID 62062274

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide (CID 106466354) is 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide is CN(CCC#N)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is OGLXQUBSAHTVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN5O2S/c1-12(5-3-4-9)16(14,15)7-6(8)10-11-13(7)2/h3,5H2,1-2H3.
What are the key properties of 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide?
5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 308.16 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 106466354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).