2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid

C10H9ClN4O3S — CID 29070392

IUPAC2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOc1ccc(-n2nnnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C10H9ClN4O3S/c1-18-8-3-2-6(4-7(8)11)15-10(12-13-14-15)19-5-9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyJHZMBWQKNIJPKI-UHFFFAOYSA-N
MW300.73 g/mol
LogP1.50
Rot. Bonds5

About 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 29070392) has the molecular formula C10H9ClN4O3S and a molecular weight of 300.73 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID29070392
Molecular FormulaC10H9ClN4O3S
Molecular Weight300.73 g/mol
Exact Mass300.01
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOc1ccc(-n2nnnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C10H9ClN4O3S/c1-18-8-3-2-6(4-7(8)11)15-10(12-13-14-15)19-5-9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyJHZMBWQKNIJPKI-UHFFFAOYSA-N
XLogP1.50
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344423
2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070462
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1175593
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 7473069
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid (CID 29070392) is 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid is COc1ccc(-n2nnnc2SCC(=O)O)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is JHZMBWQKNIJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3S/c1-18-8-3-2-6(4-7(8)11)15-10(12-13-14-15)19-5-9(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 300.73 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 29070392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).