3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid

C13H15N3O2 — CID 114691347

IUPAC3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-13(2,8-12(17)18)11-9-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyWWFQPILDOOZXKJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.02
Rot. Bonds4

About 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid

3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid (PubChem CID 114691347) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
PubChem CID114691347
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-13(2,8-12(17)18)11-9-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyWWFQPILDOOZXKJ-UHFFFAOYSA-N
XLogP2.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
3-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 114691507
2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol
CID 114865283
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
4-(2-methylpropylamino)-2-(3-phenyltriazol-4-yl)butan-2-ol
CID 114691263
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
CID 103454199
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
2-[3-(2-hydroxyphenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167165

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid (CID 114691347) is 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid is CC(C)(CC(=O)O)c1cnnn1-c1ccccc1.
What is the InChIKey of 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid?
The InChIKey is WWFQPILDOOZXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,8-12(17)18)11-9-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid?
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid is sourced from PubChem (CID 114691347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).