methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate

C13H16N4O2 — CID 63643313

IUPACmethyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H16N4O2/c1-9(13(18)19-2)14-8-11-12(16-17-15-11)10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyYKXQQRDJVFJSRJ-VIFPVBQESA-N
MW260.30 g/mol
LogP1.12
Rot. Bonds5

About methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate

methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate (PubChem CID 63643313) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
PubChem CID63643313
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H16N4O2/c1-9(13(18)19-2)14-8-11-12(16-17-15-11)10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyYKXQQRDJVFJSRJ-VIFPVBQESA-N
XLogP1.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanamide
CID 63641906
1-methoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63644369
N-[(5-phenyl-2H-triazol-4-yl)methyl]pentan-3-amine
CID 63643657
methyl 2-methyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
CID 63643314
1-ethoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63643148
(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol
CID 98571652
N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
CID 82709211
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
N-(2-methoxyethoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
CID 82712292
N-[(5-phenyl-2H-triazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 63643841
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
CID 167991231

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate (CID 63643313) is methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
The InChIKey is YKXQQRDJVFJSRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(13(18)19-2)14-8-11-12(16-17-15-11)10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate?
methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate has a molecular weight of 260.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 63643313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).