2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C5H8N4O2S — CID 45134923

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nncn1N)C(=O)O
InChIInChI=1S/C5H8N4O2S/c1-3(4(10)11)12-5-8-7-2-9(5)6/h2-3H,6H2,1H3,(H,10,11)
InChIKeyVSUXEUIJCORLCJ-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.44
Rot. Bonds3

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 45134923) has the molecular formula C5H8N4O2S and a molecular weight of 188.21 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID45134923
Molecular FormulaC5H8N4O2S
Molecular Weight188.21 g/mol
Exact Mass188.04
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nncn1N)C(=O)O
InChIInChI=1S/C5H8N4O2S/c1-3(4(10)11)12-5-8-7-2-9(5)6/h2-3H,6H2,1H3,(H,10,11)
InChIKeyVSUXEUIJCORLCJ-UHFFFAOYSA-N
XLogP-0.44
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetic acid
CID 60708323
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8949359
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]pentanehydrazide
CID 63581838
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 21000004
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 21000012
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 7743336
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 45134923) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(Sc1nncn1N)C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is VSUXEUIJCORLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2S/c1-3(4(10)11)12-5-8-7-2-9(5)6/h2-3H,6H2,1H3,(H,10,11).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 188.21 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 45134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).