[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H21F3N4O3 — CID 91956625

IUPAC[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)c1ccc(OCc2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)o2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-13(2)14-3-5-15(6-4-14)30-12-16-7-8-17(31-16)19(29)27-9-10-28-18(11-27)25-26-20(28)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyCOTXURWOINXPPM-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.25
Rot. Bonds5

About [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956625) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956625
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)c1ccc(OCc2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)o2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-13(2)14-3-5-15(6-4-14)30-12-16-7-8-17(31-16)19(29)27-9-10-28-18(11-27)25-26-20(28)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyCOTXURWOINXPPM-UHFFFAOYSA-N
XLogP4.25
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

[4-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38029210
(5-bromofuran-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576397
[5-(2-methoxyphenoxy)furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956759
N-cycloheptyl-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 1011914
N-cyclopropyl-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446522
2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 120668746
tert-butyl 4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 46513396
(2-propylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956633
methyl 2-(4-chlorophenyl)-2-[4-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]acetate
CID 43070844
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448238
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752526

Frequently Asked Questions

What is the IUPAC name of [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956625) is [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC(C)c1ccc(OCc2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)o2)cc1.
What is the InChIKey of [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is COTXURWOINXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13(2)14-3-5-15(6-4-14)30-12-16-7-8-17(31-16)19(29)27-9-10-28-18(11-27)25-26-20(28)21(22,23)24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 434.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).