2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid

C12H14N4O2S — CID 55150309

IUPAC2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESCC(Cc1ccccc1)n1nnnc1SCC(=O)O
InChIInChI=1S/C12H14N4O2S/c1-9(7-10-5-3-2-4-6-10)16-12(13-14-15-16)19-8-11(17)18/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyVBJLCGNJRMJZMT-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 55150309) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID55150309
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESCC(Cc1ccccc1)n1nnnc1SCC(=O)O
InChIInChI=1S/C12H14N4O2S/c1-9(7-10-5-3-2-4-6-10)16-12(13-14-15-16)19-8-11(17)18/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyVBJLCGNJRMJZMT-UHFFFAOYSA-N
XLogP1.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1-pyridin-4-ylethyl)tetrazol-5-yl]sulfanylacetic acid
CID 43524217
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid
CID 106346366
2-[1-[1-(dimethylamino)-3-methylbutan-2-yl]tetrazol-5-yl]sulfanylacetic acid
CID 54958499
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8659020
2-[1-[2-(difluoromethylsulfanyl)phenyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070421
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
N-(1,2-diphenylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46813778
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991227
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098761

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid (CID 55150309) is 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid is CC(Cc1ccccc1)n1nnnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is VBJLCGNJRMJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-9(7-10-5-3-2-4-6-10)16-12(13-14-15-16)19-8-11(17)18/h2-6,9H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 278.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55150309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).