ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate

C14H17N3O2 — CID 15619012

IUPACethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate
SMILESCCOC(=O)C(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)11(2)9-12-10-17(16-15-12)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3
InChIKeyNKJLJLXXGPKDJY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate

ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate (PubChem CID 15619012) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate
PubChem CID15619012
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate
SMILESCCOC(=O)C(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)11(2)9-12-10-17(16-15-12)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3
InChIKeyNKJLJLXXGPKDJY-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate (CID 15619012) is ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate is CCOC(=O)C(C)Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate?
The InChIKey is NKJLJLXXGPKDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)11(2)9-12-10-17(16-15-12)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate?
ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate has a molecular weight of 259.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate is sourced from PubChem (CID 15619012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).