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

C21H22N6O2S — CID 42466954

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n(C)n1
InChIInChI=1S/C21H22N6O2S/c1-14-11-18(26(3)25-14)22-19(28)13-30-21-24-23-20(17-9-10-29-15(17)2)27(21)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,22,28)
InChIKeyCHHULIOHPAJMMK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.67
Rot. Bonds7

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

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 42466954) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
PubChem CID42466954
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n(C)n1
InChIInChI=1S/C21H22N6O2S/c1-14-11-18(26(3)25-14)22-19(28)13-30-21-24-23-20(17-9-10-29-15(17)2)27(21)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,22,28)
InChIKeyCHHULIOHPAJMMK-UHFFFAOYSA-N
XLogP3.67
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429
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]-N-(3-methylbutan-2-yl)acetamide
CID 51141119
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-[(2S)-butan-2-yl]acetamide
CID 7391037
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
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
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
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-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7989205
3-amino-2-[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4854938

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-(2,5-dimethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (CID 42466954) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n(C)n1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The InChIKey is CHHULIOHPAJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-11-18(26(3)25-14)22-19(28)13-30-21-24-23-20(17-9-10-29-15(17)2)27(21)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,22,28).
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 42466954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).