methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate

C11H10ClFN4O2S — CID 107878500

IUPACmethyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H10ClFN4O2S/c1-19-10(18)5-17-11(14-15-16-17)20-6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3
InChIKeyOZPQKEDMDSQXGJ-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate

methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate (PubChem CID 107878500) has the molecular formula C11H10ClFN4O2S and a molecular weight of 316.75 g/mol. Its IUPAC name is methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
PubChem CID107878500
Molecular FormulaC11H10ClFN4O2S
Molecular Weight316.75 g/mol
Exact Mass316.02
IUPAC Namemethyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H10ClFN4O2S/c1-19-10(18)5-17-11(14-15-16-17)20-6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3
InChIKeyOZPQKEDMDSQXGJ-UHFFFAOYSA-N
XLogP1.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 114012355
methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 113454057
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 99831895
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133431118
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
CID 115354877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate (CID 107878500) is methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1SCc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate?
The InChIKey is OZPQKEDMDSQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2S/c1-19-10(18)5-17-11(14-15-16-17)20-6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate?
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate has a molecular weight of 316.75 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 107878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).