ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate

C14H17N3O5S — CID 134264008

IUPACethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc(COS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H17N3O5S/c1-3-21-14(18)8-11-4-6-13(7-5-11)17-9-12(15-16-17)10-22-23(2,19)20/h4-7,9H,3,8,10H2,1-2H3
InChIKeyBNBFOUNYDUJYBJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.85
Rot. Bonds7

About ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate

ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate (PubChem CID 134264008) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate
PubChem CID134264008
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Nameethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc(COS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H17N3O5S/c1-3-21-14(18)8-11-4-6-13(7-5-11)17-9-12(15-16-17)10-22-23(2,19)20/h4-7,9H,3,8,10H2,1-2H3
InChIKeyBNBFOUNYDUJYBJ-UHFFFAOYSA-N
XLogP0.85
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

9-[1-(4-Methylphenyl)triazol-4-yl]nonanoic acid
CID 24816473
Methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate
CID 90643459
CID 137642986
CID 137642986
(1-Phenyltriazol-4-yl)methyl decanoate
CID 145963130
(1-(3-(Trifluoromethyl)phenyl)-1h-1,2,3-triazol-4-yl)methyl undec-10-enoate
CID 164576331
[1-(4-Fluorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511971
[1-(p-Tolyl)-1h-1,2,3-triazol-4-yl]methyl benzoate
CID 146036246
(1-(p-Tolyl)-1h-1,2,3-triazol-4-yl)methyl undec-10-enoate
CID 164576258
(1-(4-Ethylphenyl)-1h-1,2,3-triazol-4-yl)methyl undec-10-enoate
CID 164576281
(1-(4-(t-Butyl)phenyl)-1h-1,2,3-triazol-4-yl)methyl undec-10-enoate
CID 164576329
Ethyl(4-[1,2,3]triazol-1-ylphenyl)acetate
CID 14196994
2-[3-[[Methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
CID 22246926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate (CID 134264008) is ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2cc(COS(C)(=O)=O)nn2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate?
The InChIKey is BNBFOUNYDUJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-3-21-14(18)8-11-4-6-13(7-5-11)17-9-12(15-16-17)10-22-23(2,19)20/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate?
ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate has a molecular weight of 339.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate is sourced from PubChem (CID 134264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).