2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

C11H8BrFN4O2S — CID 107540819

IUPAC2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1Br
InChIInChI=1S/C11H8BrFN4O2S/c12-8-6(10(18)19)3-4-7(9(8)13)20-11-14-15-16-17(11)5-1-2-5/h3-5H,1-2H2,(H,18,19)
InChIKeyLSDJXRWDYITUDB-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.76
Rot. Bonds4

About 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 107540819) has the molecular formula C11H8BrFN4O2S and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID107540819
Molecular FormulaC11H8BrFN4O2S
Molecular Weight359.18 g/mol
Exact Mass357.95
IUPAC Name2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1Br
InChIInChI=1S/C11H8BrFN4O2S/c12-8-6(10(18)19)3-4-7(9(8)13)20-11-14-15-16-17(11)5-1-2-5/h3-5H,1-2H2,(H,18,19)
InChIKeyLSDJXRWDYITUDB-UHFFFAOYSA-N
XLogP2.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (CID 107540819) is 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is O=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is LSDJXRWDYITUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O2S/c12-8-6(10(18)19)3-4-7(9(8)13)20-11-14-15-16-17(11)5-1-2-5/h3-5H,1-2H2,(H,18,19).
What are the key properties of 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 107540819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).