methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate

C15H19N3O2 — CID 102385646

IUPACmethyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
SMILESCCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)nn1
InChIInChI=1S/C15H19N3O2/c1-3-7-13-11-18(17-16-13)14(15(19)20-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,14H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyFRJAMJGXUVOPKE-AWEZNQCLSA-N
MW273.34 g/mol
LogP2.19
Rot. Bonds6

About methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate

methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate (PubChem CID 102385646) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
PubChem CID102385646
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
SMILESCCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)nn1
InChIInChI=1S/C15H19N3O2/c1-3-7-13-11-18(17-16-13)14(15(19)20-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,14H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyFRJAMJGXUVOPKE-AWEZNQCLSA-N
XLogP2.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
CID 102441103
[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate
CID 155927580
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
2-phenyl-2-(4-propyltriazol-1-yl)ethanol
CID 50905416
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
2-[4-(2-hydroxy-2-pyridin-2-ylethyl)triazol-1-yl]-3-phenylpropanamide
CID 167962205
ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
CID 11502817
cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
CID 140932171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate (CID 102385646) is methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate is CCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)nn1.
What is the InChIKey of methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate?
The InChIKey is FRJAMJGXUVOPKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-7-13-11-18(17-16-13)14(15(19)20-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,14H,3,7,10H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate?
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate has a molecular weight of 273.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate is sourced from PubChem (CID 102385646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).