ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate

C15H19N3O2 — CID 172994186

IUPACethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-13(19)10-18-15(11(2)3)16-14(17-18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyMNHZICRRJGLMSG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate

ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate (PubChem CID 172994186) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate
PubChem CID172994186
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-13(19)10-18-15(11(2)3)16-14(17-18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyMNHZICRRJGLMSG-UHFFFAOYSA-N
XLogP2.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate (CID 172994186) is ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The InChIKey is MNHZICRRJGLMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-13(19)10-18-15(11(2)3)16-14(17-18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate has a molecular weight of 273.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenyl-5-propan-2-yl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 172994186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).