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

C11H11N3O2 — CID 43671526

IUPAC2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccccc1-n1nncc1CC(=O)O
InChIInChI=1S/C11H11N3O2/c1-8-4-2-3-5-10(8)14-9(6-11(15)16)7-12-13-14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJPIGYDJOQDGPFY-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.20
Rot. Bonds3

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

2-[3-(2-methylphenyl)triazol-4-yl]acetic acid (PubChem CID 43671526) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
PubChem CID43671526
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccccc1-n1nncc1CC(=O)O
InChIInChI=1S/C11H11N3O2/c1-8-4-2-3-5-10(8)14-9(6-11(15)16)7-12-13-14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJPIGYDJOQDGPFY-UHFFFAOYSA-N
XLogP1.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[3-(2-methylphenyl)triazol-4-yl]propanoic acid
CID 117167171
2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
CID 54965389
2-[3-(2-methylphenyl)triazol-4-yl]ethanol
CID 117167047
2-[3-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-4-yl]acetic acid
CID 43671486
2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid
CID 82767265
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
2-(3-quinolin-5-yltriazol-4-yl)acetic acid
CID 43671489
2-[5-methoxy-1-(2-methylphenyl)pyrazol-4-yl]acetic acid
CID 115069088
2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 82194793
3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid
CID 117167179
2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
CID 82393478
2-[3-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid (CID 43671526) is 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid is Cc1ccccc1-n1nncc1CC(=O)O.
What is the InChIKey of 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid?
The InChIKey is JPIGYDJOQDGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-4-2-3-5-10(8)14-9(6-11(15)16)7-12-13-14/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid?
2-[3-(2-methylphenyl)triazol-4-yl]acetic acid has a molecular weight of 217.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 43671526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).