tert-butyl 2-(3-phenyltriazol-4-yl)propanoate

C15H19N3O2 — CID 114690012

IUPACtert-butyl 2-(3-phenyltriazol-4-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-11(14(19)20-15(2,3)4)13-10-16-17-18(13)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyGSLJPJPIDWYSHE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 2-(3-phenyltriazol-4-yl)propanoate

tert-butyl 2-(3-phenyltriazol-4-yl)propanoate (PubChem CID 114690012) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl 2-(3-phenyltriazol-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-phenyltriazol-4-yl)propanoate
PubChem CID114690012
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl 2-(3-phenyltriazol-4-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-11(14(19)20-15(2,3)4)13-10-16-17-18(13)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyGSLJPJPIDWYSHE-UHFFFAOYSA-N
XLogP2.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-(3-phenyltriazol-4-yl)propan-1-amine
CID 114688531
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
2-(dimethylamino)-2-methyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 114686558
2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 115835918
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
2-methyl-1-(3-phenyltriazol-4-yl)-2-pyrrolidin-1-ylpropan-1-ol
CID 114686563
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
[2-ethoxy-2-methyl-1-(3-phenyltriazol-4-yl)butyl]hydrazine
CID 105274950
3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
CID 46890077
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-phenyltriazol-4-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-phenyltriazol-4-yl)propanoate (CID 114690012) is tert-butyl 2-(3-phenyltriazol-4-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-phenyltriazol-4-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-phenyltriazol-4-yl)propanoate is CC(C(=O)OC(C)(C)C)c1cnnn1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(3-phenyltriazol-4-yl)propanoate?
The InChIKey is GSLJPJPIDWYSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(14(19)20-15(2,3)4)13-10-16-17-18(13)12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of tert-butyl 2-(3-phenyltriazol-4-yl)propanoate?
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate has a molecular weight of 273.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-phenyltriazol-4-yl)propanoate is sourced from PubChem (CID 114690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).