2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide

C22H23FN6O2S — CID 55592788

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)nnc1-c1ccco1
InChIInChI=1S/C22H23FN6O2S/c1-4-28-21(19-6-5-11-31-19)26-27-22(28)32-13-20(30)25-14(2)18-12-24-29(15(18)3)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3,(H,25,30)
InChIKeyYAZXMHPABBLFLR-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide (PubChem CID 55592788) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
PubChem CID55592788
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)nnc1-c1ccco1
InChIInChI=1S/C22H23FN6O2S/c1-4-28-21(19-6-5-11-31-19)26-27-22(28)32-13-20(30)25-14(2)18-12-24-29(15(18)3)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3,(H,25,30)
InChIKeyYAZXMHPABBLFLR-UHFFFAOYSA-N
XLogP4.16
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17415757
N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56584643
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
CID 51938661
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42981060
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 40898081
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide (CID 55592788) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide is CCn1c(SCC(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The InChIKey is YAZXMHPABBLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-4-28-21(19-6-5-11-31-19)26-27-22(28)32-13-20(30)25-14(2)18-12-24-29(15(18)3)17-9-7-16(23)8-10-17/h5-12,14H,4,13H2,1-3H3,(H,25,30).
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 55592788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).