2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine

C20H14F2N4OS — CID 89140455

IUPAC2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine
SMILESNc1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2
InChIInChI=1S/C20H14F2N4OS/c21-12-1-4-16(15(22)8-12)26-20(24-10-25-26)18-7-11-5-6-27-17-9-13(23)2-3-14(17)19(11)28-18/h1-4,7-10H,5-6,23H2
InChIKeyIVJGUAUZXGOASQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.46
Rot. Bonds2

About 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine

2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine (PubChem CID 89140455) has the molecular formula C20H14F2N4OS and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine
PubChem CID89140455
Molecular FormulaC20H14F2N4OS
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine
SMILESNc1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2
InChIInChI=1S/C20H14F2N4OS/c21-12-1-4-16(15(22)8-12)26-20(24-10-25-26)18-7-11-5-6-27-17-9-13(23)2-3-14(17)19(11)28-18/h1-4,7-10H,5-6,23H2
InChIKeyIVJGUAUZXGOASQ-UHFFFAOYSA-N
XLogP4.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine 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 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine (CID 89140455) is 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine is Nc1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine?
The InChIKey is IVJGUAUZXGOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS/c21-12-1-4-16(15(22)8-12)26-20(24-10-25-26)18-7-11-5-6-27-17-9-13(23)2-3-14(17)19(11)28-18/h1-4,7-10H,5-6,23H2.
What are the key properties of 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine?
2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine has a molecular weight of 396.42 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine is sourced from PubChem (CID 89140455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).