2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid

C13H13FN4O2S — CID 79516180

IUPAC2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Sc1nnnn1C1CCCC1
InChIInChI=1S/C13H13FN4O2S/c14-9-6-3-7-10(11(9)12(19)20)21-13-15-16-17-18(13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,19,20)
InChIKeyFPXVGHQNEJPWOO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.78
Rot. Bonds4

About 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid (PubChem CID 79516180) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid
PubChem CID79516180
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Sc1nnnn1C1CCCC1
InChIInChI=1S/C13H13FN4O2S/c14-9-6-3-7-10(11(9)12(19)20)21-13-15-16-17-18(13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,19,20)
InChIKeyFPXVGHQNEJPWOO-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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Related Compounds

4-{[(1-cyclohexyl-1H-tetrazol-5-yl)thio]methyl}benzoic acid
CID 671906
4-Fluoro-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 25601919
2-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
CID 91374122
1-[2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-6-fluorophenyl]ethanone
CID 28106111
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 62648583
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 62648751
3-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62649394
4-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 62701096
3-Fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 62701423
4-(1-Cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 62703293
4-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzoic acid
CID 63098057
3-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
CID 63098232

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid (CID 79516180) is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1Sc1nnnn1C1CCCC1.
What is the InChIKey of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid?
The InChIKey is FPXVGHQNEJPWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c14-9-6-3-7-10(11(9)12(19)20)21-13-15-16-17-18(13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,19,20).
What are the key properties of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid?
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-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 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid is sourced from PubChem (CID 79516180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).