4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

C13H13FN4O2S — CID 62703293

IUPAC4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CCCC2)c(F)c1
InChIInChI=1S/C13H13FN4O2S/c14-10-7-8(12(19)20)5-6-11(10)21-13-15-16-17-18(13)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,19,20)
InChIKeyQKIONRGQTJNOKY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.78
Rot. Bonds4

About 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 62703293) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID62703293
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CCCC2)c(F)c1
InChIInChI=1S/C13H13FN4O2S/c14-10-7-8(12(19)20)5-6-11(10)21-13-15-16-17-18(13)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,19,20)
InChIKeyQKIONRGQTJNOKY-UHFFFAOYSA-N
XLogP2.78
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (CID 62703293) is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is O=C(O)c1ccc(Sc2nnnn2C2CCCC2)c(F)c1.
What is the InChIKey of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is QKIONRGQTJNOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c14-10-7-8(12(19)20)5-6-11(10)21-13-15-16-17-18(13)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,19,20).
What are the key properties of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 62703293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).