2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C24H24N4O2S — CID 648696

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C24H24N4O2S/c1-17-10-11-21(18(2)13-17)25-14-23-26-27-24(28(23)15-20-9-6-12-30-20)31-16-22(29)19-7-4-3-5-8-19/h3-13,25H,14-16H2,1-2H3
InChIKeyZWRVAIVKHFVXLJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.12
Rot. Bonds9

About 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 648696) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID648696
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C24H24N4O2S/c1-17-10-11-21(18(2)13-17)25-14-23-26-27-24(28(23)15-20-9-6-12-30-20)31-16-22(29)19-7-4-3-5-8-19/h3-13,25H,14-16H2,1-2H3
InChIKeyZWRVAIVKHFVXLJ-UHFFFAOYSA-N
XLogP5.12
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 648696) is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is ZWRVAIVKHFVXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17-10-11-21(18(2)13-17)25-14-23-26-27-24(28(23)15-20-9-6-12-30-20)31-16-22(29)19-7-4-3-5-8-19/h3-13,25H,14-16H2,1-2H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 432.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 648696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).