2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

C11H9FN4O2S — CID 62648751

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1nnnn1C1CC1
InChIInChI=1S/C11H9FN4O2S/c12-8-3-1-2-7(10(17)18)9(8)19-11-13-14-15-16(11)6-4-5-6/h1-3,6H,4-5H2,(H,17,18)
InChIKeyJIVMYPHDPRRQFR-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.00
Rot. Bonds4

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 62648751) has the molecular formula C11H9FN4O2S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID62648751
Molecular FormulaC11H9FN4O2S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1nnnn1C1CC1
InChIInChI=1S/C11H9FN4O2S/c12-8-3-1-2-7(10(17)18)9(8)19-11-13-14-15-16(11)6-4-5-6/h1-3,6H,4-5H2,(H,17,18)
InChIKeyJIVMYPHDPRRQFR-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 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid (CID 62648751) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1Sc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is JIVMYPHDPRRQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S/c12-8-3-1-2-7(10(17)18)9(8)19-11-13-14-15-16(11)6-4-5-6/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid?
2-(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 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 62648751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).