2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid

C10H6BrN5O2S — CID 112736146

IUPAC2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-n2nnnc2SCC(=O)O)cc1Br
InChIInChI=1S/C10H6BrN5O2S/c11-8-3-7(2-1-6(8)4-12)16-10(13-14-15-16)19-5-9(17)18/h1-3H,5H2,(H,17,18)
InChIKeyIEVQYABXXOALLU-UHFFFAOYSA-N
MW340.16 g/mol
LogP1.47
Rot. Bonds4

About 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 112736146) has the molecular formula C10H6BrN5O2S and a molecular weight of 340.16 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID112736146
Molecular FormulaC10H6BrN5O2S
Molecular Weight340.16 g/mol
Exact Mass338.94
IUPAC Name2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-n2nnnc2SCC(=O)O)cc1Br
InChIInChI=1S/C10H6BrN5O2S/c11-8-3-7(2-1-6(8)4-12)16-10(13-14-15-16)19-5-9(17)18/h1-3H,5H2,(H,17,18)
InChIKeyIEVQYABXXOALLU-UHFFFAOYSA-N
XLogP1.47
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070462
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 61075946
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
N-(3-cyanothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615682

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid (CID 112736146) is 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid is N#Cc1ccc(-n2nnnc2SCC(=O)O)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is IEVQYABXXOALLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5O2S/c11-8-3-7(2-1-6(8)4-12)16-10(13-14-15-16)19-5-9(17)18/h1-3H,5H2,(H,17,18).
What are the key properties of 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 340.16 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 112736146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).