2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid

C13H15N3O2 — CID 43671428

IUPAC2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCCc1ccccc1-n1nnc(CC(=O)O)c1C
InChIInChI=1S/C13H15N3O2/c1-3-10-6-4-5-7-12(10)16-9(2)11(14-15-16)8-13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyRERLRIIITCCNQA-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 43671428) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID43671428
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCCc1ccccc1-n1nnc(CC(=O)O)c1C
InChIInChI=1S/C13H15N3O2/c1-3-10-6-4-5-7-12(10)16-9(2)11(14-15-16)8-13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyRERLRIIITCCNQA-UHFFFAOYSA-N
XLogP1.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
1-(2-ethylphenyl)-4,5-dimethyltriazole
CID 58328350
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671469
2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671475
1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 112734696
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
[1-(2-ethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanol
CID 82195103
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid (CID 43671428) is 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid is CCc1ccccc1-n1nnc(CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is RERLRIIITCCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-10-6-4-5-7-12(10)16-9(2)11(14-15-16)8-13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 43671428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).