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

C22H21FN6O2S — CID 42547440

IUPAC2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O2S/c1-14-11-19(29(27-14)17-8-6-16(23)7-9-17)24-20(30)13-32-22-26-25-21(15-4-5-15)28(22)12-18-3-2-10-31-18/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,24,30)
InChIKeyZZEOFHOFIDWWAG-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.16
Rot. Bonds8

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

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 42547440) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
PubChem CID42547440
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O2S/c1-14-11-19(29(27-14)17-8-6-16(23)7-9-17)24-20(30)13-32-22-26-25-21(15-4-5-15)28(22)12-18-3-2-10-31-18/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,24,30)
InChIKeyZZEOFHOFIDWWAG-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 ≤ 500452.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55467551
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18128987
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 31248777
N-(4-butan-2-ylphenyl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112785909
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223089
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 29383206
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 42326881
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78764170
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24523646
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (CID 42547440) is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is ZZEOFHOFIDWWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-14-11-19(29(27-14)17-8-6-16(23)7-9-17)24-20(30)13-32-22-26-25-21(15-4-5-15)28(22)12-18-3-2-10-31-18/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,24,30).
What are the key properties of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 452.52 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-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 42547440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).