2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

C12H13N3O2 — CID 82513030

IUPAC2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCC(Cc1ccc(-n2cncn2)cc1)C(=O)O
InChIInChI=1S/C12H13N3O2/c1-9(12(16)17)6-10-2-4-11(5-3-10)15-8-13-7-14-15/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyYRJIRPRAZFIIGB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.53
Rot. Bonds4

About 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 82513030) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID82513030
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCC(Cc1ccc(-n2cncn2)cc1)C(=O)O
InChIInChI=1S/C12H13N3O2/c1-9(12(16)17)6-10-2-4-11(5-3-10)15-8-13-7-14-15/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyYRJIRPRAZFIIGB-UHFFFAOYSA-N
XLogP1.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513590
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 97324634
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
CID 33313221
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 82513030) is 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is CC(Cc1ccc(-n2cncn2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is YRJIRPRAZFIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(12(16)17)6-10-2-4-11(5-3-10)15-8-13-7-14-15/h2-5,7-9H,6H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82513030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).