2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid

C10H6BrN5O2S — CID 114883022

IUPAC2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
SMILESN#Cc1c(Br)cccc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C10H6BrN5O2S/c11-7-2-1-3-8(6(7)4-12)19-10-13-14-15-16(10)5-9(17)18/h1-3H,5H2,(H,17,18)
InChIKeyKVZGENHOQKSWCI-UHFFFAOYSA-N
MW340.16 g/mol
LogP1.54
Rot. Bonds4

About 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid

2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid (PubChem CID 114883022) has the molecular formula C10H6BrN5O2S and a molecular weight of 340.16 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
PubChem CID114883022
Molecular FormulaC10H6BrN5O2S
Molecular Weight340.16 g/mol
Exact Mass338.94
IUPAC Name2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
SMILESN#Cc1c(Br)cccc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C10H6BrN5O2S/c11-7-2-1-3-8(6(7)4-12)19-10-13-14-15-16(10)5-9(17)18/h1-3H,5H2,(H,17,18)
InChIKeyKVZGENHOQKSWCI-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
CID 80512525
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 66093260
2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574085
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574091
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
CID 51322515
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
CID 58678288

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid (CID 114883022) is 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid is N#Cc1c(Br)cccc1Sc1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is KVZGENHOQKSWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5O2S/c11-7-2-1-3-8(6(7)4-12)19-10-13-14-15-16(10)5-9(17)18/h1-3H,5H2,(H,17,18).
What are the key properties of 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid?
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 340.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 114883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).