tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate

C25H29N5O3S — CID 89182757

IUPACtert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate
SMILESC=CCC(Sc1nnc(-c2ccncc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C25H29N5O3S/c1-6-8-20(22(31)27-19-11-9-17(7-2)10-12-19)34-23-29-28-21(18-13-15-26-16-14-18)30(23)24(32)33-25(3,4)5/h6,9-16,20H,1,7-8H2,2-5H3,(H,27,31)
InChIKeyGOXOKBJSMDTNAM-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.36
Rot. Bonds8

About tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate

tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate (PubChem CID 89182757) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate
PubChem CID89182757
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Nametert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate
SMILESC=CCC(Sc1nnc(-c2ccncc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C25H29N5O3S/c1-6-8-20(22(31)27-19-11-9-17(7-2)10-12-19)34-23-29-28-21(18-13-15-26-16-14-18)30(23)24(32)33-25(3,4)5/h6,9-16,20H,1,7-8H2,2-5H3,(H,27,31)
InChIKeyGOXOKBJSMDTNAM-UHFFFAOYSA-N
XLogP5.36
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate (CID 89182757) is tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate is C=CCC(Sc1nnc(-c2ccncc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(CC)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate?
The InChIKey is GOXOKBJSMDTNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-6-8-20(22(31)27-19-11-9-17(7-2)10-12-19)34-23-29-28-21(18-13-15-26-16-14-18)30(23)24(32)33-25(3,4)5/h6,9-16,20H,1,7-8H2,2-5H3,(H,27,31).
What are the key properties of tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate?
tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 89182757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).