ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate

C17H15N3O2S — CID 164668340

IUPACethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1/C=C/c1cccs1
InChIInChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(11-10-14-9-6-12-23-14)20(19-18-16)13-7-4-3-5-8-13/h3-12H,2H2,1H3/b11-10+
InChIKeyACNMBSRJJKRBNS-ZHACJKMWSA-N
MW325.39 g/mol
LogP3.68
Rot. Bonds5

About ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate

ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate (PubChem CID 164668340) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate
PubChem CID164668340
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Nameethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1/C=C/c1cccs1
InChIInChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(11-10-14-9-6-12-23-14)20(19-18-16)13-7-4-3-5-8-13/h3-12H,2H2,1H3/b11-10+
InChIKeyACNMBSRJJKRBNS-ZHACJKMWSA-N
XLogP3.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate (CID 164668340) is ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccccc2)c1/C=C/c1cccs1.
What is the InChIKey of ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate?
The InChIKey is ACNMBSRJJKRBNS-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(11-10-14-9-6-12-23-14)20(19-18-16)13-7-4-3-5-8-13/h3-12H,2H2,1H3/b11-10+.
What are the key properties of ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate?
ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate is sourced from PubChem (CID 164668340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).