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

C13H15N3O2 — CID 15619011

IUPACethyl 3-(1-phenyltriazol-4-yl)propanoate
SMILESCCOC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)9-8-11-10-16(15-14-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3
InChIKeyLQTZYIAXHFPIIF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.76
Rot. Bonds5

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

ethyl 3-(1-phenyltriazol-4-yl)propanoate (PubChem CID 15619011) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-(1-phenyltriazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-phenyltriazol-4-yl)propanoate
PubChem CID15619011
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3-(1-phenyltriazol-4-yl)propanoate
SMILESCCOC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)9-8-11-10-16(15-14-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3
InChIKeyLQTZYIAXHFPIIF-UHFFFAOYSA-N
XLogP1.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-phenyltriazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(1-phenyltriazol-4-yl)propanoate (CID 15619011) is ethyl 3-(1-phenyltriazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-phenyltriazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(1-phenyltriazol-4-yl)propanoate is CCOC(=O)CCc1cn(-c2ccccc2)nn1.
What is the InChIKey of ethyl 3-(1-phenyltriazol-4-yl)propanoate?
The InChIKey is LQTZYIAXHFPIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)9-8-11-10-16(15-14-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(1-phenyltriazol-4-yl)propanoate?
ethyl 3-(1-phenyltriazol-4-yl)propanoate has a molecular weight of 245.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-phenyltriazol-4-yl)propanoate is sourced from PubChem (CID 15619011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).