2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

C21H26N4O2S — CID 51141119

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(C)C(C)C)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-14(2)15(3)22-19(26)13-28-21-24-23-20(18-10-11-27-16(18)4)25(21)12-17-8-6-5-7-9-17/h5-11,14-15H,12-13H2,1-4H3,(H,22,26)
InChIKeyBWKAELLBZYWCRX-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.15
Rot. Bonds8

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 51141119) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID51141119
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(C)C(C)C)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-14(2)15(3)22-19(26)13-28-21-24-23-20(18-10-11-27-16(18)4)25(21)12-17-8-6-5-7-9-17/h5-11,14-15H,12-13H2,1-4H3,(H,22,26)
InChIKeyBWKAELLBZYWCRX-UHFFFAOYSA-N
XLogP4.15
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7391037
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 39531391
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7989205
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 51141121
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466954
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
3-[[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 45469072
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141128
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989221
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 47094663

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (CID 51141119) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is Cc1occc1-c1nnc(SCC(=O)NC(C)C(C)C)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is BWKAELLBZYWCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)15(3)22-19(26)13-28-21-24-23-20(18-10-11-27-16(18)4)25(21)12-17-8-6-5-7-9-17/h5-11,14-15H,12-13H2,1-4H3,(H,22,26).
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 398.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 51141119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).