4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid

C11H13N5O2S — CID 64695475

IUPAC4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
SMILESNCCC(Sc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C11H13N5O2S/c12-7-6-9(10(17)18)19-11-13-14-15-16(11)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,17,18)
InChIKeyBKNUMBAUULRXMI-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.56
Rot. Bonds6

About 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid

4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid (PubChem CID 64695475) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
PubChem CID64695475
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
SMILESNCCC(Sc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C11H13N5O2S/c12-7-6-9(10(17)18)19-11-13-14-15-16(11)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,17,18)
InChIKeyBKNUMBAUULRXMI-UHFFFAOYSA-N
XLogP0.56
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
CID 43753427
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 63098412
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The IUPAC name of 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid (CID 64695475) is 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid is NCCC(Sc1nnnn1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The InChIKey is BKNUMBAUULRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-7-6-9(10(17)18)19-11-13-14-15-16(11)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,17,18).
What are the key properties of 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid has a molecular weight of 279.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 64695475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).