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

C12H13N3O2 — CID 82289099

IUPAC3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1ccccc1-c1ncn(CCC(=O)O)n1
InChIInChI=1S/C12H13N3O2/c1-9-4-2-3-5-10(9)12-13-8-15(14-12)7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyLDEGTPOSIZEIPD-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.73
Rot. Bonds4

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

3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 82289099) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
PubChem CID82289099
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1ccccc1-c1ncn(CCC(=O)O)n1
InChIInChI=1S/C12H13N3O2/c1-9-4-2-3-5-10(9)12-13-8-15(14-12)7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyLDEGTPOSIZEIPD-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid
CID 71946297
3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
CID 82478955
2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 82295719
3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid
CID 79784338
3-[6-methyl-2-(2-methylphenyl)imidazo[4,5-b]pyridin-3-yl]propanoic acid
CID 82061512
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-[5-bromo-3-methyl-2-(2-methylphenyl)imidazol-4-yl]propanoic acid
CID 84605394
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[1-methyl-5-(2-methylphenyl)imidazol-2-yl]acetic acid
CID 83850349
1-[2-(2-methylphenyl)pyrimidin-5-yl]ethanone
CID 84782300
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
CID 46269709

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid (CID 82289099) is 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid is Cc1ccccc1-c1ncn(CCC(=O)O)n1.
What is the InChIKey of 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is LDEGTPOSIZEIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-4-2-3-5-10(9)12-13-8-15(14-12)7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid?
3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 82289099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).