3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid

C13H15N3O3 — CID 98017098

IUPAC3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1COc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-16-12(9-19-10-5-3-2-4-6-10)14-11(15-16)7-8-13(17)18/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySNQCYAJTOLBELF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.41
Rot. Bonds6

About 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid

3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 98017098) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID98017098
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1COc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-16-12(9-19-10-5-3-2-4-6-10)14-11(15-16)7-8-13(17)18/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySNQCYAJTOLBELF-UHFFFAOYSA-N
XLogP1.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
CID 142004811
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
CID 62734691
[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82475269
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 131920197

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 98017098) is 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid is Cn1nc(CCC(=O)O)nc1COc1ccccc1.
What is the InChIKey of 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is SNQCYAJTOLBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-12(9-19-10-5-3-2-4-6-10)14-11(15-16)7-8-13(17)18/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 98017098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).