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

C11H11N3O2 — CID 82393478

IUPAC2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccccc1-n1cnnc1CC(=O)O
InChIInChI=1S/C11H11N3O2/c1-8-4-2-3-5-9(8)14-7-12-13-10(14)6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyZCAGAMXZKVBOEI-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.20
Rot. Bonds3

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

2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 82393478) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID82393478
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccccc1-n1cnnc1CC(=O)O
InChIInChI=1S/C11H11N3O2/c1-8-4-2-3-5-9(8)14-7-12-13-10(14)6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyZCAGAMXZKVBOEI-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-methylphenyl)acetic acid
CID 67440217
2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
CID 43671526
[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol
CID 110004795
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole
CID 99832350
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41425115
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
2-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
CID 112712880
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid (CID 82393478) is 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid is Cc1ccccc1-n1cnnc1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is ZCAGAMXZKVBOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-4-2-3-5-9(8)14-7-12-13-10(14)6-11(15)16/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid?
2-[4-(2-methylphenyl)-1,2,4-triazol-3-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-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 82393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).