3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid

C10H19N7O3S — CID 159992831

IUPAC3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
SMILESCN(CCCN=[N+]=[N-])Cc1cn(CCCS(=O)(=O)O)nn1
InChIInChI=1S/C10H19N7O3S/c1-16(5-2-4-12-14-11)8-10-9-17(15-13-10)6-3-7-21(18,19)20/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyGNVLSERQSFEUSU-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.69
Rot. Bonds10

About 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid

3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid (PubChem CID 159992831) has the molecular formula C10H19N7O3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
PubChem CID159992831
Molecular FormulaC10H19N7O3S
Molecular Weight317.38 g/mol
Exact Mass317.13
IUPAC Name3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
SMILESCN(CCCN=[N+]=[N-])Cc1cn(CCCS(=O)(=O)O)nn1
InChIInChI=1S/C10H19N7O3S/c1-16(5-2-4-12-14-11)8-10-9-17(15-13-10)6-3-7-21(18,19)20/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyGNVLSERQSFEUSU-UHFFFAOYSA-N
XLogP0.69
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-azidobutyl)-4-(2-methylpropyl)triazole
CID 174868893
3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 158413888
3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
CID 161298374
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
CID 139251714
2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 138516118
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
4-azidobutyl(trimethyl)silane;N-(dimethoxyphosphorylmethyl)-N-(dimethylphosphorylmethyl)ethynamine;N-(dimethoxyphosphorylmethyl)-N-(dimethylphosphorylmethyl)-1-[1-(4-trimethylsilylbutyl)triazol-4-yl]methanamine
CID 160959895
3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 118600931
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]ethanol
CID 115778052
3-azido-N-methyl-N-[(2-methylfuran-3-yl)methyl]propan-1-amine
CID 61426945

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid (CID 159992831) is 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid is CN(CCCN=[N+]=[N-])Cc1cn(CCCS(=O)(=O)O)nn1.
What is the InChIKey of 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid?
The InChIKey is GNVLSERQSFEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N7O3S/c1-16(5-2-4-12-14-11)8-10-9-17(15-13-10)6-3-7-21(18,19)20/h9H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid?
3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid has a molecular weight of 317.38 g/mol, XLogP of 0.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 159992831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).