2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone

C21H24N4O3S — CID 55657427

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
SMILESCC1(C)CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CCO1
InChIInChI=1S/C21H24N4O3S/c1-21(2)15-24(10-12-28-21)18(26)14-29-20-23-22-19(17-9-6-11-27-17)25(20)13-16-7-4-3-5-8-16/h3-9,11H,10,12-15H2,1-2H3
InChIKeyKFBQVLYKMVMXNZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.32
Rot. Bonds6

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone (PubChem CID 55657427) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
PubChem CID55657427
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
SMILESCC1(C)CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CCO1
InChIInChI=1S/C21H24N4O3S/c1-21(2)15-24(10-12-28-21)18(26)14-29-20-23-22-19(17-9-6-11-27-17)25(20)13-16-7-4-3-5-8-16/h3-9,11H,10,12-15H2,1-2H3
InChIKeyKFBQVLYKMVMXNZ-UHFFFAOYSA-N
XLogP3.32
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769631
1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 55493355
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55803267
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213584
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
CID 60514706
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone (CID 55657427) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone is CC1(C)CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CCO1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone?
The InChIKey is KFBQVLYKMVMXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2)15-24(10-12-28-21)18(26)14-29-20-23-22-19(17-9-6-11-27-17)25(20)13-16-7-4-3-5-8-16/h3-9,11H,10,12-15H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone has a molecular weight of 412.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 55657427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).