2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid

C12H11FN4O2S — CID 63293178

IUPAC2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H11FN4O2S/c13-8-2-1-7(10(5-8)11(18)19)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19)
InChIKeyUFWJZMLWWKKQIM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.14
Rot. Bonds5

About 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid (PubChem CID 63293178) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid
PubChem CID63293178
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H11FN4O2S/c13-8-2-1-7(10(5-8)11(18)19)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19)
InChIKeyUFWJZMLWWKKQIM-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-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-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid (CID 63293178) is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1CSc1nnnn1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The InChIKey is UFWJZMLWWKKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c13-8-2-1-7(10(5-8)11(18)19)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19).
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid?
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63293178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).