2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid

C15H19N3O3 — CID 72845534

IUPAC2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(CCCOCc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C15H19N3O3/c1-12-16-14(18(17-12)10-15(19)20)8-5-9-21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,19,20)
InChIKeyDVAHIYONLBUSMQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.82
Rot. Bonds8

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

2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 72845534) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID72845534
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(CCCOCc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C15H19N3O3/c1-12-16-14(18(17-12)10-15(19)20)8-5-9-21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,19,20)
InChIKeyDVAHIYONLBUSMQ-UHFFFAOYSA-N
XLogP1.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131904787
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
acetic acid;butoxymethylbenzene
CID 139463153
2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 72868259
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
2-[3-iodo-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetic acid
CID 135146292
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid
CID 97445482
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744688
2-[2,4-dioxo-5-(2-phenylmethoxyethyl)pyrimidin-1-yl]acetic acid
CID 141105320
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid (CID 72845534) is 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid is Cc1nc(CCCOCc2ccccc2)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is DVAHIYONLBUSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-12-16-14(18(17-12)10-15(19)20)8-5-9-21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 72845534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).