2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid

C11H10FN3O2 — CID 82222559

IUPAC2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
SMILESCc1cc(-c2cnnn2CC(=O)O)ccc1F
InChIInChI=1S/C11H10FN3O2/c1-7-4-8(2-3-9(7)12)10-5-13-14-15(10)6-11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZBFDXNXECKXONP-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.48
Rot. Bonds3

About 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid

2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid (PubChem CID 82222559) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
PubChem CID82222559
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
SMILESCc1cc(-c2cnnn2CC(=O)O)ccc1F
InChIInChI=1S/C11H10FN3O2/c1-7-4-8(2-3-9(7)12)10-5-13-14-15(10)6-11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZBFDXNXECKXONP-UHFFFAOYSA-N
XLogP1.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
CID 82222561
2-[5-(4-hydroxyphenyl)triazol-1-yl]acetic acid
CID 136999521
3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
CID 82222575
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963342
2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide
CID 94963158
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetic acid
CID 86686613
1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
3-[5-(3,4-difluorophenyl)triazol-1-yl]propan-1-amine
CID 82222589
2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile
CID 82222595
5-(4-fluoro-3-methylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82091128
3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
CID 164526906

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid (CID 82222559) is 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid is Cc1cc(-c2cnnn2CC(=O)O)ccc1F.
What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid?
The InChIKey is ZBFDXNXECKXONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-7-4-8(2-3-9(7)12)10-5-13-14-15(10)6-11(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid?
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid has a molecular weight of 235.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 82222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).