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

C11H9FN4O2S — CID 62701096

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C11H9FN4O2S/c12-8-5-6(10(17)18)1-4-9(8)19-11-13-14-15-16(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,17,18)
InChIKeyHGUUNQYNKRNCRX-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.00
Rot. Bonds4

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

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 62701096) has the molecular formula C11H9FN4O2S and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID62701096
Molecular FormulaC11H9FN4O2S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C11H9FN4O2S/c12-8-5-6(10(17)18)1-4-9(8)19-11-13-14-15-16(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,17,18)
InChIKeyHGUUNQYNKRNCRX-UHFFFAOYSA-N
XLogP2.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (CID 62701096) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is O=C(O)c1ccc(Sc2nnnn2C2CC2)c(F)c1.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is HGUUNQYNKRNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S/c12-8-5-6(10(17)18)1-4-9(8)19-11-13-14-15-16(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,17,18).
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 62701096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).