sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate

C8H12N3NaO6S — CID 134965205

IUPACsodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate
SMILESCCOC(=O)c1cn(CCCOS(=O)(=O)[O-])nn1.[Na+]
InChIInChI=1S/C8H13N3O6S.Na/c1-2-16-8(12)7-6-11(10-9-7)4-3-5-17-18(13,14)15;/h6H,2-5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyKLCBPRMNFJLMCI-UHFFFAOYSA-M
MW301.26 g/mol
LogP-3.67
Rot. Bonds7

About sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate

sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate (PubChem CID 134965205) has the molecular formula C8H12N3NaO6S and a molecular weight of 301.26 g/mol. Its IUPAC name is sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate.

Molecular Properties

Compound Namesodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate
PubChem CID134965205
Molecular FormulaC8H12N3NaO6S
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Namesodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate
SMILESCCOC(=O)c1cn(CCCOS(=O)(=O)[O-])nn1.[Na+]
InChIInChI=1S/C8H13N3O6S.Na/c1-2-16-8(12)7-6-11(10-9-7)4-3-5-17-18(13,14)15;/h6H,2-5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyKLCBPRMNFJLMCI-UHFFFAOYSA-M
XLogP-3.67
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-3.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 12160911
Ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
CID 122187944
methyl 1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 12618037
ethyl 1-methyl-1H-1,2,3-triazole-5-carboxylate
CID 15270595
methyl 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylate
CID 23268967
Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
2-(4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 11367424
1-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 33788212
methyl 1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 90203152
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-(2-propen-1-yl)-1H-1,2,3-triazole-4-carboxylate
CID 44454551
Methyl 1-(3-methylbut-2-enyl)triazole-4-carboxylate
CID 101232294

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate?
The IUPAC name of sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate (CID 134965205) is sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate.
What is the SMILES notation for sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate?
The canonical SMILES for sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate is CCOC(=O)c1cn(CCCOS(=O)(=O)[O-])nn1.[Na+].
What is the InChIKey of sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate?
The InChIKey is KLCBPRMNFJLMCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N3O6S.Na/c1-2-16-8(12)7-6-11(10-9-7)4-3-5-17-18(13,14)15;/h6H,2-5H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate?
sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate has a molecular weight of 301.26 g/mol, XLogP of -3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate is sourced from PubChem (CID 134965205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).