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

C13H14N4O2S — CID 63098410

IUPAC3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H14N4O2S/c18-12(19)11(9-4-2-1-3-5-9)8-20-13-14-15-16-17(13)10-6-7-10/h1-5,10-11H,6-8H2,(H,18,19)
InChIKeyRJKVAGKCECETHO-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.97
Rot. Bonds6

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

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid (PubChem CID 63098410) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
PubChem CID63098410
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H14N4O2S/c18-12(19)11(9-4-2-1-3-5-9)8-20-13-14-15-16-17(13)10-6-7-10/h1-5,10-11H,6-8H2,(H,18,19)
InChIKeyRJKVAGKCECETHO-UHFFFAOYSA-N
XLogP1.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
CID 65016228
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid
CID 63098233
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-diphenylpropan-2-yl)acetamide
CID 55632212
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 51259000
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2S)-2-phenylbutyl]acetamide
CID 27096825
1-(2-chlorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanol
CID 110897654
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 51560897
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098953
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
CID 110897667
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-N,2-diphenylacetamide
CID 55779290
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid (CID 63098410) is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid is O=C(O)C(CSc1nnnn1C1CC1)c1ccccc1.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is RJKVAGKCECETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12(19)11(9-4-2-1-3-5-9)8-20-13-14-15-16-17(13)10-6-7-10/h1-5,10-11H,6-8H2,(H,18,19).
What are the key properties of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid?
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 290.35 g/mol, XLogP of 1.97, 6 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)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 63098410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).