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

C13H14N4O2S — CID 63098233

IUPAC3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(Sc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H14N4O2S/c18-12(19)8-11(9-4-2-1-3-5-9)20-13-14-15-16-17(13)10-6-7-10/h1-5,10-11H,6-8H2,(H,18,19)
InChIKeyMSLVLXUHAHGTKQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.32
Rot. Bonds6

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

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid (PubChem CID 63098233) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid
PubChem CID63098233
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(Sc1nnnn1C1CC1)c1ccccc1
InChIInChI=1S/C13H14N4O2S/c18-12(19)8-11(9-4-2-1-3-5-9)20-13-14-15-16-17(13)10-6-7-10/h1-5,10-11H,6-8H2,(H,18,19)
InChIKeyMSLVLXUHAHGTKQ-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylpropanoic acid
CID 63098410
(2R)-N-carbamoyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 9207001
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-diphenylpropan-2-yl)acetamide
CID 55632212
(2R)-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 95347603
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-N-(1-phenylbutyl)acetamide
CID 51259000
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-N,2-diphenylacetamide
CID 55779290
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N,2-diphenylacetamide
CID 51280082
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40702766
5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
CID 65016228

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid (CID 63098233) is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid is O=C(O)CC(Sc1nnnn1C1CC1)c1ccccc1.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is MSLVLXUHAHGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12(19)8-11(9-4-2-1-3-5-9)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-3-phenylpropanoic acid?
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 290.35 g/mol, XLogP of 2.32, 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-3-phenylpropanoic acid is sourced from PubChem (CID 63098233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).