ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate

C25H25N3O2 — CID 135028244

IUPACethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C2=C/C(=C/c3ccccc3)CCC2)c2ccccc2)nn1
InChIInChI=1S/C25H25N3O2/c1-2-30-25(29)23-18-28(27-26-23)24(21-13-7-4-8-14-21)22-15-9-12-20(17-22)16-19-10-5-3-6-11-19/h3-8,10-11,13-14,16-18,24H,2,9,12,15H2,1H3/b20-16+
InChIKeyRRFWZXOUSBERKC-CAPFRKAQSA-N
MW399.49 g/mol
LogP5.24
Rot. Bonds6

About ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate

ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate (PubChem CID 135028244) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate
PubChem CID135028244
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Nameethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C2=C/C(=C/c3ccccc3)CCC2)c2ccccc2)nn1
InChIInChI=1S/C25H25N3O2/c1-2-30-25(29)23-18-28(27-26-23)24(21-13-7-4-8-14-21)22-15-9-12-20(17-22)16-19-10-5-3-6-11-19/h3-8,10-11,13-14,16-18,24H,2,9,12,15H2,1H3/b20-16+
InChIKeyRRFWZXOUSBERKC-CAPFRKAQSA-N
XLogP5.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate (CID 135028244) is ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate is CCOC(=O)c1cn(C(C2=C/C(=C/c3ccccc3)CCC2)c2ccccc2)nn1.
What is the InChIKey of ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate?
The InChIKey is RRFWZXOUSBERKC-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-2-30-25(29)23-18-28(27-26-23)24(21-13-7-4-8-14-21)22-15-9-12-20(17-22)16-19-10-5-3-6-11-19/h3-8,10-11,13-14,16-18,24H,2,9,12,15H2,1H3/b20-16+.
What are the key properties of ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate?
ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3E)-3-benzylidenecyclohexen-1-yl]-phenylmethyl]triazole-4-carboxylate is sourced from PubChem (CID 135028244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).