2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid

C11H11N3O2 — CID 82512631

IUPAC2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
SMILESCc1nc(-c2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C11H11N3O2/c1-8-12-11(9-5-3-2-4-6-9)14(13-8)7-10(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyQPITUDGTOOFQON-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.34
Rot. Bonds3

About 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 82512631) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
PubChem CID82512631
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
SMILESCc1nc(-c2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C11H11N3O2/c1-8-12-11(9-5-3-2-4-6-9)14(13-8)7-10(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyQPITUDGTOOFQON-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-fluorophenyl)-1H-tetrazol-1-yl]acetic acid
CID 972758
(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 794133
[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 789066
1,2,4-Triazole-3,5-dimethanol, 1-benzyl-
CID 562532
ethyl (5-phenyl-1H-tetrazol-1-yl)acetate
CID 676942
(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)methanol
CID 11528485
(3,5-Diphenyl-[1,2,4]triazol-1-yl)-acetic acid ethyl ester
CID 652025
[4-(2-Methyl-allyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 740955
(3,5-Diphenyl-[1,2,4]triazol-1-yl)-acetic acid cyclohexyl ester
CID 1206498
3-(3-Phenyl-1H-1,2,4-triazol-1-yl)propionoic acid
CID 12461548
1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 15707919
4-Benzyl-1,2,4-triazole-3-carboxylic acid
CID 83387225

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid (CID 82512631) is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid is Cc1nc(-c2ccccc2)n(CC(=O)O)n1.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is QPITUDGTOOFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-12-11(9-5-3-2-4-6-9)14(13-8)7-10(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid?
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 217.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 82512631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).