2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid

C8H14N4O2S — CID 107043231

IUPAC2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
SMILESCn1cc(CSCCC(N)C(=O)O)nn1
InChIInChI=1S/C8H14N4O2S/c1-12-4-6(10-11-12)5-15-3-2-7(9)8(13)14/h4,7H,2-3,5,9H2,1H3,(H,13,14)
InChIKeyZDQSADDZPVXOAE-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.15
Rot. Bonds6

About 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid

2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 107043231) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID107043231
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
SMILESCn1cc(CSCCC(N)C(=O)O)nn1
InChIInChI=1S/C8H14N4O2S/c1-12-4-6(10-11-12)5-15-3-2-7(9)8(13)14/h4,7H,2-3,5,9H2,1H3,(H,13,14)
InChIKeyZDQSADDZPVXOAE-UHFFFAOYSA-N
XLogP-0.15
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid (CID 107043231) is 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid is Cn1cc(CSCCC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is ZDQSADDZPVXOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-12-4-6(10-11-12)5-15-3-2-7(9)8(13)14/h4,7H,2-3,5,9H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 230.29 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 107043231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).