ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate

C13H13ClFN3O4S — CID 139559199

IUPACethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1S(C)(=O)=O
InChIInChI=1S/C13H13ClFN3O4S/c1-3-22-12(19)7-11-16-13(17-18(11)23(2,20)21)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyRFKYSIYZIPYKAD-UHFFFAOYSA-N
MW361.78 g/mol
LogP1.65
Rot. Bonds5

About ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate (PubChem CID 139559199) has the molecular formula C13H13ClFN3O4S and a molecular weight of 361.78 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
PubChem CID139559199
Molecular FormulaC13H13ClFN3O4S
Molecular Weight361.78 g/mol
Exact Mass361.03
IUPAC Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1S(C)(=O)=O
InChIInChI=1S/C13H13ClFN3O4S/c1-3-22-12(19)7-11-16-13(17-18(11)23(2,20)21)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyRFKYSIYZIPYKAD-UHFFFAOYSA-N
XLogP1.65
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
CID 58134482
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide
CID 122572995
ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
CID 58134319
ethyl 2-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 140656277
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(6-methoxy-3-pyridinyl)methyl]acetamide
CID 155789618
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
CID 58134499
2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide
CID 155789667
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
CID 59384662
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate (CID 139559199) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1S(C)(=O)=O.
What is the InChIKey of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is RFKYSIYZIPYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O4S/c1-3-22-12(19)7-11-16-13(17-18(11)23(2,20)21)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 361.78 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 139559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).