2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid

C14H16N4O2S — CID 105345079

IUPAC2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C14H16N4O2S/c1-9(13(19)20)11-4-2-10(3-5-11)8-21-14-15-16-17-18(14)12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyOJSRMUOAHZIZAD-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345079) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345079
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C14H16N4O2S/c1-9(13(19)20)11-4-2-10(3-5-11)8-21-14-15-16-17-18(14)12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyOJSRMUOAHZIZAD-UHFFFAOYSA-N
XLogP2.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39536267
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
N-cyclopropyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 39639775
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
CID 63098410
1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
CID 1329086
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908959
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-diphenylpropan-2-yl)acetamide
CID 55632212
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoic acid
CID 63033610
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-ethylphenyl)propan-1-amine
CID 64648749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid (CID 105345079) is 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2nnnn2C2CC2)cc1.
What is the InChIKey of 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is OJSRMUOAHZIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(13(19)20)11-4-2-10(3-5-11)8-21-14-15-16-17-18(14)12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 304.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).