2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid

C9H7ClN4O2S — CID 1132797

IUPAC2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4O2S/c10-6-2-1-3-7(4-6)14-9(11-12-13-14)17-5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyXFVVQWBNEYJNDI-UHFFFAOYSA-N
MW270.70 g/mol
LogP1.49
Rot. Bonds4

About 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 1132797) has the molecular formula C9H7ClN4O2S and a molecular weight of 270.70 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID1132797
Molecular FormulaC9H7ClN4O2S
Molecular Weight270.70 g/mol
Exact Mass270.00
IUPAC Name2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4O2S/c10-6-2-1-3-7(4-6)14-9(11-12-13-14)17-5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyXFVVQWBNEYJNDI-UHFFFAOYSA-N
XLogP1.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(phenylcarbamoyl)acetamide
CID 9061735
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 8858281
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid (CID 1132797) is 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is XFVVQWBNEYJNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2S/c10-6-2-1-3-7(4-6)14-9(11-12-13-14)17-5-8(15)16/h1-4H,5H2,(H,15,16).
What are the key properties of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 270.70 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 1132797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).