2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate

C9H5ClFN4O2S- — CID 7473069

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESO=C([O-])CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17)/p-1
InChIKeyMCRRWHROXYLHST-UHFFFAOYSA-M
MW287.68 g/mol
LogP0.30
Rot. Bonds4

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 7473069) has the molecular formula C9H5ClFN4O2S- and a molecular weight of 287.68 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID7473069
Molecular FormulaC9H5ClFN4O2S-
Molecular Weight287.68 g/mol
Exact Mass286.98
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESO=C([O-])CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17)/p-1
InChIKeyMCRRWHROXYLHST-UHFFFAOYSA-M
XLogP0.30
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 598507
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7436462
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 4520504
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 2610379
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate (CID 7473069) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate is O=C([O-])CSc1nnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is MCRRWHROXYLHST-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17)/p-1.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 287.68 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 7473069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).