methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate

C13H16N4O3S — CID 62882806

IUPACmethyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(N)(CSc1n[nH]c(=O)n1C)c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-17-11(19)15-16-12(17)21-8-13(14,10(18)20-2)9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H,15,19)
InChIKeyCZMRKIOLXSNNDZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.23
Rot. Bonds5

About methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate

methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate (PubChem CID 62882806) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
PubChem CID62882806
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(N)(CSc1n[nH]c(=O)n1C)c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-17-11(19)15-16-12(17)21-8-13(14,10(18)20-2)9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H,15,19)
InChIKeyCZMRKIOLXSNNDZ-UHFFFAOYSA-N
XLogP0.23
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The IUPAC name of methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate (CID 62882806) is methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate.
What is the SMILES notation for methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The canonical SMILES for methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate is COC(=O)C(N)(CSc1n[nH]c(=O)n1C)c1ccccc1.
What is the InChIKey of methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The InChIKey is CZMRKIOLXSNNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17-11(19)15-16-12(17)21-8-13(14,10(18)20-2)9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate has a molecular weight of 308.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate is sourced from PubChem (CID 62882806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).