2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid

C12H13N3O2 — CID 114690024

IUPAC2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1cnnn1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-12(2,11(16)17)10-8-13-14-15(10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyFMYRROOHPMNCCJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.63
Rot. Bonds3

About 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid

2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid (PubChem CID 114690024) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
PubChem CID114690024
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1cnnn1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-12(2,11(16)17)10-8-13-14-15(10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyFMYRROOHPMNCCJ-UHFFFAOYSA-N
XLogP1.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-hydroxyphenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167165
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol
CID 114865283
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
1-ethoxy-2-(3-phenyltriazol-4-yl)propan-2-ol
CID 114685504
3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
CID 46890077
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
3-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 114691507
4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]phenol
CID 117167347
4-(2-methylpropylamino)-2-(3-phenyltriazol-4-yl)butan-2-ol
CID 114691263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid (CID 114690024) is 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid is CC(C)(C(=O)O)c1cnnn1-c1ccccc1.
What is the InChIKey of 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid?
The InChIKey is FMYRROOHPMNCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(2,11(16)17)10-8-13-14-15(10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid?
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 114690024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).