1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid

C9H15N3O4S — CID 65097065

IUPAC1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)O)c1C
InChIInChI=1S/C9H15N3O4S/c1-3-17(15,16)6-4-5-12-7(2)8(9(13)14)10-11-12/h3-6H2,1-2H3,(H,13,14)
InChIKeyAVQQPXXSAFBHKA-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.11
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid

1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 65097065) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid
PubChem CID65097065
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)O)c1C
InChIInChI=1S/C9H15N3O4S/c1-3-17(15,16)6-4-5-12-7(2)8(9(13)14)10-11-12/h3-6H2,1-2H3,(H,13,14)
InChIKeyAVQQPXXSAFBHKA-UHFFFAOYSA-N
XLogP0.11
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid (CID 65097065) is 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid is CCS(=O)(=O)CCCn1nnc(C(=O)O)c1C.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is AVQQPXXSAFBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-17(15,16)6-4-5-12-7(2)8(9(13)14)10-11-12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid?
1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 65097065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).