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

C14H17N3O2 — CID 82483970

IUPAC2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccc(-n2nc(C(C)C)nc2CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-9(2)14-15-12(8-13(18)19)17(16-14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyDNFCHASMTUFIID-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.33
Rot. Bonds4

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

2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 82483970) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
PubChem CID82483970
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccc(-n2nc(C(C)C)nc2CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-9(2)14-15-12(8-13(18)19)17(16-14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyDNFCHASMTUFIID-UHFFFAOYSA-N
XLogP2.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
CID 82488789
2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82488792
2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82485865
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
CID 82513581
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
[2-(4-tert-butylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 96668709
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933
2-[5-fluoro-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 115040037
2-[5-methoxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 117124290
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (CID 82483970) is 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is Cc1ccc(-n2nc(C(C)C)nc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is DNFCHASMTUFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)14-15-12(8-13(18)19)17(16-14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 82483970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).