3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid

C12H11FN4O2S — CID 63098232

IUPAC3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C12H11FN4O2S/c13-10-4-1-7(11(18)19)5-8(10)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19)
InChIKeyMGLAPCBJARPOBC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.14
Rot. Bonds5

About 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 63098232) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID63098232
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C12H11FN4O2S/c13-10-4-1-7(11(18)19)5-8(10)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19)
InChIKeyMGLAPCBJARPOBC-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid (CID 63098232) is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CSc2nnnn2C2CC2)c1.
What is the InChIKey of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is MGLAPCBJARPOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c13-10-4-1-7(11(18)19)5-8(10)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19).
What are the key properties of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-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 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63098232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).