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

C9H7BrN4O2S — CID 29070233

IUPAC2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1cccc(Br)c1
InChIInChI=1S/C9H7BrN4O2S/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)
InChIKeyWUCMBNZBMJLGRG-UHFFFAOYSA-N
MW315.15 g/mol
LogP1.60
Rot. Bonds4

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

2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 29070233) has the molecular formula C9H7BrN4O2S and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID29070233
Molecular FormulaC9H7BrN4O2S
Molecular Weight315.15 g/mol
Exact Mass313.95
IUPAC Name2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1cccc(Br)c1
InChIInChI=1S/C9H7BrN4O2S/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)
InChIKeyWUCMBNZBMJLGRG-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 112736146
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 91144824
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070462
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 61075946
3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 4226066
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid (CID 29070233) is 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is WUCMBNZBMJLGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2S/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-bromophenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 315.15 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 29070233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).