ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate

C33H33N5O4 — CID 139248664

IUPACethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(OC)cc2)=NN(c2ccccc2)C1C(=NNc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C33H33N5O4/c1-4-42-30(39)23-37-32(25-17-21-29(41-3)22-18-25)36-38(27-13-9-6-10-14-27)33(37)31(24-15-19-28(40-2)20-16-24)35-34-26-11-7-5-8-12-26/h5-22,33-34H,4,23H2,1-3H3
InChIKeyFHFVATRKEOFHSF-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.59
Rot. Bonds11

About ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate

ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate (PubChem CID 139248664) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate
PubChem CID139248664
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Nameethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(OC)cc2)=NN(c2ccccc2)C1C(=NNc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C33H33N5O4/c1-4-42-30(39)23-37-32(25-17-21-29(41-3)22-18-25)36-38(27-13-9-6-10-14-27)33(37)31(24-15-19-28(40-2)20-16-24)35-34-26-11-7-5-8-12-26/h5-22,33-34H,4,23H2,1-3H3
InChIKeyFHFVATRKEOFHSF-UHFFFAOYSA-N
XLogP5.59
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate (CID 139248664) is ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate is CCOC(=O)CN1C(c2ccc(OC)cc2)=NN(c2ccccc2)C1C(=NNc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate?
The InChIKey is FHFVATRKEOFHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-4-42-30(39)23-37-32(25-17-21-29(41-3)22-18-25)36-38(27-13-9-6-10-14-27)33(37)31(24-15-19-28(40-2)20-16-24)35-34-26-11-7-5-8-12-26/h5-22,33-34H,4,23H2,1-3H3.
What are the key properties of ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate?
ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate has a molecular weight of 563.66 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 139248664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).