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

C14H18N4O2S — CID 63466568

IUPACmethyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(N)(CSc1nnc(C)n1C)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)2)21-9-14(15,12(19)20-3)11-7-5-4-6-8-11/h4-8H,9,15H2,1-3H3
InChIKeyZBLPURHPVHYHKB-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.24
Rot. Bonds5

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

methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate (PubChem CID 63466568) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
PubChem CID63466568
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namemethyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(N)(CSc1nnc(C)n1C)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)2)21-9-14(15,12(19)20-3)11-7-5-4-6-8-11/h4-8H,9,15H2,1-3H3
InChIKeyZBLPURHPVHYHKB-UHFFFAOYSA-N
XLogP1.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The IUPAC name of methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate (CID 63466568) is methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate.
What is the SMILES notation for methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The canonical SMILES for methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate is COC(=O)C(N)(CSc1nnc(C)n1C)c1ccccc1.
What is the InChIKey of methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
The InChIKey is ZBLPURHPVHYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)2)21-9-14(15,12(19)20-3)11-7-5-4-6-8-11/h4-8H,9,15H2,1-3H3.
What are the key properties of methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate?
methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate has a molecular weight of 306.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate is sourced from PubChem (CID 63466568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).