ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate

C9H15N3O4S — CID 82208989

IUPACethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(CS(C)(=O)=O)nn1
InChIInChI=1S/C9H15N3O4S/c1-3-16-9(13)4-5-12-6-8(10-11-12)7-17(2,14)15/h6H,3-5,7H2,1-2H3
InChIKeyPPPUCJYOXJDUNA-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.22
Rot. Bonds6

About ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate

ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate (PubChem CID 82208989) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
PubChem CID82208989
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Nameethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(CS(C)(=O)=O)nn1
InChIInChI=1S/C9H15N3O4S/c1-3-16-9(13)4-5-12-6-8(10-11-12)7-17(2,14)15/h6H,3-5,7H2,1-2H3
InChIKeyPPPUCJYOXJDUNA-UHFFFAOYSA-N
XLogP-0.22
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-pentyltriazol-1-yl)propanoate
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ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
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ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
CID 177372056
4-(methylsulfonylmethyl)-1-prop-2-enyltriazole
CID 82204813
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
3-[4-(aminomethyl)triazol-1-yl]-N-carbamoylpropanamide
CID 62053982
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate (CID 82208989) is ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate is CCOC(=O)CCn1cc(CS(C)(=O)=O)nn1.
What is the InChIKey of ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate?
The InChIKey is PPPUCJYOXJDUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-16-9(13)4-5-12-6-8(10-11-12)7-17(2,14)15/h6H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate?
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate has a molecular weight of 261.30 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate is sourced from PubChem (CID 82208989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).