ethyl 1-ethyl-5-phenyltriazole-4-carboxylate

C13H15N3O2 — CID 14927491

IUPACethyl 1-ethyl-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-3-16-12(10-8-6-5-7-9-10)11(14-15-16)13(17)18-4-2/h5-9H,3-4H2,1-2H3
InChIKeyKRFLSPFNMDHHCE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.14
Rot. Bonds4

About ethyl 1-ethyl-5-phenyltriazole-4-carboxylate

ethyl 1-ethyl-5-phenyltriazole-4-carboxylate (PubChem CID 14927491) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-ethyl-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-phenyltriazole-4-carboxylate
PubChem CID14927491
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 1-ethyl-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-3-16-12(10-8-6-5-7-9-10)11(14-15-16)13(17)18-4-2/h5-9H,3-4H2,1-2H3
InChIKeyKRFLSPFNMDHHCE-UHFFFAOYSA-N
XLogP2.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-phenyltriazole-4-carboxylate (CID 14927491) is ethyl 1-ethyl-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(CC)c1-c1ccccc1.
What is the InChIKey of ethyl 1-ethyl-5-phenyltriazole-4-carboxylate?
The InChIKey is KRFLSPFNMDHHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-16-12(10-8-6-5-7-9-10)11(14-15-16)13(17)18-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5-phenyltriazole-4-carboxylate?
ethyl 1-ethyl-5-phenyltriazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 14927491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).