methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate

C11H11N3O4S — CID 154723459

IUPACmethyl 4-(1-methylsulfonyltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(S(C)(=O)=O)nn2)cc1
InChIInChI=1S/C11H11N3O4S/c1-18-11(15)9-5-3-8(4-6-9)10-7-14(13-12-10)19(2,16)17/h3-7H,1-2H3
InChIKeyKRCMOIKRUVRVLC-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.54
Rot. Bonds3

About methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate

methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate (PubChem CID 154723459) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methylsulfonyltriazol-4-yl)benzoate
PubChem CID154723459
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Namemethyl 4-(1-methylsulfonyltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(S(C)(=O)=O)nn2)cc1
InChIInChI=1S/C11H11N3O4S/c1-18-11(15)9-5-3-8(4-6-9)10-7-14(13-12-10)19(2,16)17/h3-7H,1-2H3
InChIKeyKRCMOIKRUVRVLC-UHFFFAOYSA-N
XLogP0.54
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate?
The IUPAC name of methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate (CID 154723459) is methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn(S(C)(=O)=O)nn2)cc1.
What is the InChIKey of methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate?
The InChIKey is KRCMOIKRUVRVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-18-11(15)9-5-3-8(4-6-9)10-7-14(13-12-10)19(2,16)17/h3-7H,1-2H3.
What are the key properties of methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate?
methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate has a molecular weight of 281.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylsulfonyltriazol-4-yl)benzoate is sourced from PubChem (CID 154723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).