methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C11H9ClFN3O2S — CID 75503004

IUPACmethyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCOC(=O)C(Sc1ncn[nH]1)c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN3O2S/c1-18-10(17)9(19-11-14-5-15-16-11)8-6(12)3-2-4-7(8)13/h2-5,9H,1H3,(H,14,15,16)
InChIKeyXCPFSGFIOADMAC-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 75503004) has the molecular formula C11H9ClFN3O2S and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID75503004
Molecular FormulaC11H9ClFN3O2S
Molecular Weight301.73 g/mol
Exact Mass301.01
IUPAC Namemethyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCOC(=O)C(Sc1ncn[nH]1)c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN3O2S/c1-18-10(17)9(19-11-14-5-15-16-11)8-6(12)3-2-4-7(8)13/h2-5,9H,1H3,(H,14,15,16)
InChIKeyXCPFSGFIOADMAC-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 75503004) is methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is COC(=O)C(Sc1ncn[nH]1)c1c(F)cccc1Cl.
What is the InChIKey of methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is XCPFSGFIOADMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2S/c1-18-10(17)9(19-11-14-5-15-16-11)8-6(12)3-2-4-7(8)13/h2-5,9H,1H3,(H,14,15,16).
What are the key properties of methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 301.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 75503004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).