2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid

C14H15N3O4 — CID 24751813

IUPAC2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESCC(=O)OC(Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-10(18)21-13(14(19)20)7-12-9-17(16-15-12)8-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,19,20)
InChIKeyHWAORYVYPXOIDO-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.89
Rot. Bonds6

About 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid

2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid (PubChem CID 24751813) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid
PubChem CID24751813
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESCC(=O)OC(Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-10(18)21-13(14(19)20)7-12-9-17(16-15-12)8-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,19,20)
InChIKeyHWAORYVYPXOIDO-UHFFFAOYSA-N
XLogP0.89
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzyl-1H-1,2,3-triazol-4-yl)acetic acid
CID 24752099
Ethyl 5-(4-phenyltriazol-1-yl)pentanoate
CID 102522942
3-[1-[(2,3-Difluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460656
3-[1-[(3,5-Difluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460711
3-[1-[(2,6-Difluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460712
3-[1-[[4-(Trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460730
3-[1-[(2,5-Difluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460800
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-[(5-Fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460956
3-[1-[(4-Fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid
CID 113962030
3-[1-[(3,4-Difluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 113962034

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid (CID 24751813) is 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid is CC(=O)OC(Cc1cn(Cc2ccccc2)nn1)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid?
The InChIKey is HWAORYVYPXOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(18)21-13(14(19)20)7-12-9-17(16-15-12)8-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,19,20).
What are the key properties of 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid?
2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(1-benzyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 24751813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).