2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H19F3N6O3S — CID 651094

IUPAC2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1
InChIInChI=1S/C21H19F3N6O3S/c1-13-8-17(29-33-13)26-19(31)12-34-20-28-27-18(30(20)11-16-6-3-7-32-16)10-25-15-5-2-4-14(9-15)21(22,23)24/h2-9,25H,10-12H2,1H3,(H,26,29,31)
InChIKeyHKZAFQKVOFLODY-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.58
Rot. Bonds9

About 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 651094) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID651094
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1
InChIInChI=1S/C21H19F3N6O3S/c1-13-8-17(29-33-13)26-19(31)12-34-20-28-27-18(30(20)11-16-6-3-7-32-16)10-25-15-5-2-4-14(9-15)21(22,23)24/h2-9,25H,10-12H2,1H3,(H,26,29,31)
InChIKeyHKZAFQKVOFLODY-UHFFFAOYSA-N
XLogP4.58
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 651094) is 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is HKZAFQKVOFLODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-13-8-17(29-33-13)26-19(31)12-34-20-28-27-18(30(20)11-16-6-3-7-32-16)10-25-15-5-2-4-14(9-15)21(22,23)24/h2-9,25H,10-12H2,1H3,(H,26,29,31).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 492.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 651094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).