2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid

C13H16N4O2S — CID 63466210

IUPAC2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1nnc(SCC(N)(C(=O)O)c2ccccc2)n1C
InChIInChI=1S/C13H16N4O2S/c1-9-15-16-12(17(9)2)20-8-13(14,11(18)19)10-6-4-3-5-7-10/h3-7H,8,14H2,1-2H3,(H,18,19)
InChIKeyNXFNFXMXKMQEDK-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.15
Rot. Bonds5

About 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid

2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 63466210) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID63466210
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1nnc(SCC(N)(C(=O)O)c2ccccc2)n1C
InChIInChI=1S/C13H16N4O2S/c1-9-15-16-12(17(9)2)20-8-13(14,11(18)19)10-6-4-3-5-7-10/h3-7H,8,14H2,1-2H3,(H,18,19)
InChIKeyNXFNFXMXKMQEDK-UHFFFAOYSA-N
XLogP1.15
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid (CID 63466210) is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid is Cc1nnc(SCC(N)(C(=O)O)c2ccccc2)n1C.
What is the InChIKey of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is NXFNFXMXKMQEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-15-16-12(17(9)2)20-8-13(14,11(18)19)10-6-4-3-5-7-10/h3-7H,8,14H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid?
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 63466210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).