3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C21H19F3N4O3 — CID 45184816

IUPAC3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESO=C(CCn1cncn1)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-3-1-2-14(9-17)15-4-5-19-16(8-15)10-18(30-19)11-26-20(29)6-7-28-13-25-12-27-28/h1-5,8-9,12-13,18H,6-7,10-11H2,(H,26,29)
InChIKeyXVABGMTXMQHRPJ-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.35
Rot. Bonds7

About 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 45184816) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
PubChem CID45184816
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESO=C(CCn1cncn1)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-3-1-2-14(9-17)15-4-5-19-16(8-15)10-18(30-19)11-26-20(29)6-7-28-13-25-12-27-28/h1-5,8-9,12-13,18H,6-7,10-11H2,(H,26,29)
InChIKeyXVABGMTXMQHRPJ-UHFFFAOYSA-N
XLogP3.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45166485
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 45166541
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42328409
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42328419
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42398475
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42398476
3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45166046
2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
CID 45178273
N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 45221284
2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
CID 45234158
3-(1,2,4-triazol-1-yl)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]propanamide
CID 53524453
N-[3-(1,2,4-triazol-1-yl)propyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 53574475

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 45184816) is 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is O=C(CCn1cncn1)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is XVABGMTXMQHRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-3-1-2-14(9-17)15-4-5-19-16(8-15)10-18(30-19)11-26-20(29)6-7-28-13-25-12-27-28/h1-5,8-9,12-13,18H,6-7,10-11H2,(H,26,29).
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 432.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 45184816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).