methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate

C15H17N3O4 — CID 24751961

IUPACmethyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)nn1)OC(C)=O
InChIInChI=1S/C15H17N3O4/c1-11(19)22-14(15(20)21-2)8-13-10-18(17-16-13)9-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3
InChIKeyFVAGLFMMJQWOCA-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.97
Rot. Bonds6

About methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate

methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate (PubChem CID 24751961) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate
PubChem CID24751961
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)nn1)OC(C)=O
InChIInChI=1S/C15H17N3O4/c1-11(19)22-14(15(20)21-2)8-13-10-18(17-16-13)9-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3
InChIKeyFVAGLFMMJQWOCA-UHFFFAOYSA-N
XLogP0.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-(4-phenyltriazol-1-yl)pentanoate
CID 102522942
Ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate
CID 15619012
Diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate
CID 135025329
methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate
CID 139198363
(S)-2-azido-3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl isobutyrate
CID 156599308
Ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate
CID 102417880
3-[1-[(4-Fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460812
3-[1-[(3-Fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460913
3-[1-[(2-Fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 113962067
(2S)-1-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-methoxypropan-2-ol
CID 165439258
1-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-methoxypropan-2-ol
CID 165453749

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate?
The IUPAC name of methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate (CID 24751961) is methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate?
The canonical SMILES for methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate is COC(=O)C(Cc1cn(Cc2ccccc2)nn1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate?
The InChIKey is FVAGLFMMJQWOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-11(19)22-14(15(20)21-2)8-13-10-18(17-16-13)9-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate?
methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate has a molecular weight of 303.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoate is sourced from PubChem (CID 24751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).