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

C25H26N4O2S — CID 652480

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-9-20(10-7-17)23(30)16-32-25-28-27-24(29(25)15-21-5-4-12-31-21)14-26-22-11-8-18(2)13-19(22)3/h4-13,26H,14-16H2,1-3H3
InChIKeyKSULDAXQNKETOM-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.43
Rot. Bonds9

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

2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 652480) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID652480
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-9-20(10-7-17)23(30)16-32-25-28-27-24(29(25)15-21-5-4-12-31-21)14-26-22-11-8-18(2)13-19(22)3/h4-13,26H,14-16H2,1-3H3
InChIKeyKSULDAXQNKETOM-UHFFFAOYSA-N
XLogP5.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7549292
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1156519
N-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213689
methyl 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865779
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089
N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 40594326
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 664961
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93072002

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-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 652480) is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is KSULDAXQNKETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-6-9-20(10-7-17)23(30)16-32-25-28-27-24(29(25)15-21-5-4-12-31-21)14-26-22-11-8-18(2)13-19(22)3/h4-13,26H,14-16H2,1-3H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 446.58 g/mol, XLogP of 5.43, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 652480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).