ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate

C17H17N3O2 — CID 143049124

IUPACethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C3=CC=CCC3)c2)n[nH]1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)16-18-15(19-20-16)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,18,19,20)
InChIKeyVHPKDHFLPQHJCK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 143049124) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID143049124
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C3=CC=CCC3)c2)n[nH]1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)16-18-15(19-20-16)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,18,19,20)
InChIKeyVHPKDHFLPQHJCK-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 143049124) is ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc(C3=CC=CCC3)c2)n[nH]1.
What is the InChIKey of ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is VHPKDHFLPQHJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-17(21)16-18-15(19-20-16)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,18,19,20).
What are the key properties of ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 143049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).