2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

C9H6BrFN4O2S — CID 107540807

IUPAC2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C9H6BrFN4O2S/c1-15-9(12-13-14-15)18-5-3-2-4(8(16)17)6(10)7(5)11/h2-3H,1H3,(H,16,17)
InChIKeyRNUFQXNABBYRCA-UHFFFAOYSA-N
MW333.14 g/mol
LogP1.96
Rot. Bonds3

About 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 107540807) has the molecular formula C9H6BrFN4O2S and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID107540807
Molecular FormulaC9H6BrFN4O2S
Molecular Weight333.14 g/mol
Exact Mass331.94
IUPAC Name2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCn1nnnc1Sc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C9H6BrFN4O2S/c1-15-9(12-13-14-15)18-5-3-2-4(8(16)17)6(10)7(5)11/h2-3H,1H3,(H,16,17)
InChIKeyRNUFQXNABBYRCA-UHFFFAOYSA-N
XLogP1.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62649394
3-Fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62701423
2-(1-Methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid
CID 62701761
3,5-Difluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 63185352
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 63673344
2-Fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 79511468
4-Fluoro-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 80557083
2-Fluoro-5-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 104067286
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
2-Bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107540818
2-Bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 107540819
2-Bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 107540865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (CID 107540807) is 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is Cn1nnnc1Sc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is RNUFQXNABBYRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN4O2S/c1-15-9(12-13-14-15)18-5-3-2-4(8(16)17)6(10)7(5)11/h2-3H,1H3,(H,16,17).
What are the key properties of 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 333.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107540807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).