ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

C15H19N3O2 — CID 106900020

IUPACethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1ccc(CC)cc1
InChIInChI=1S/C15H19N3O2/c1-4-12-6-8-13(9-7-12)10-18-11(3)16-17-14(18)15(19)20-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyZAVQSPFQVIQBRI-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.37
Rot. Bonds5

About ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 106900020) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID106900020
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1ccc(CC)cc1
InChIInChI=1S/C15H19N3O2/c1-4-12-6-8-13(9-7-12)10-18-11(3)16-17-14(18)15(19)20-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyZAVQSPFQVIQBRI-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (CID 106900020) is ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1Cc1ccc(CC)cc1.
What is the InChIKey of ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is ZAVQSPFQVIQBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-12-6-8-13(9-7-12)10-18-11(3)16-17-14(18)15(19)20-5-2/h6-9H,4-5,10H2,1-3H3.
What are the key properties of ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 106900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).