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

C11H11N3O3 — CID 82513162

IUPAC2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
SMILESCc1nncn1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-8-13-12-7-14(8)9-3-2-4-10(5-9)17-6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyCYSLUKOOFUCWNT-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.04
Rot. Bonds4

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

2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid (PubChem CID 82513162) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
PubChem CID82513162
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
SMILESCc1nncn1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-8-13-12-7-14(8)9-3-2-4-10(5-9)17-6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyCYSLUKOOFUCWNT-UHFFFAOYSA-N
XLogP1.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(benzimidazol-1-yl)phenoxy]acetic acid
CID 82514442
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368
2-[3-(2-oxo-1H-imidazol-3-yl)phenoxy]acetic acid
CID 103124324
2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid
CID 59708590
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787
2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenoxy]acetic acid
CID 103499601
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
CID 82513342
2-[3-(3-tert-butylazetidin-1-yl)phenoxy]acetic acid
CID 79694734
2-[3-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 122107947
2-(3-chlorosulfanylphenoxy)acetic acid
CID 19384692
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid (CID 82513162) is 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid is Cc1nncn1-c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid?
The InChIKey is CYSLUKOOFUCWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-13-12-7-14(8)9-3-2-4-10(5-9)17-6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid?
2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid has a molecular weight of 233.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 82513162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).