2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C24H23FN4O2S — CID 112785701

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H23FN4O2S/c1-17-21(12-13-31-17)23-26-27-24(29(23)15-18-6-4-3-5-7-18)32-16-22(30)28(2)14-19-8-10-20(25)11-9-19/h3-13H,14-16H2,1-2H3
InChIKeyCNNUCODRMJFRGM-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.78
Rot. Bonds8

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 112785701) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID112785701
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H23FN4O2S/c1-17-21(12-13-31-17)23-26-27-24(29(23)15-18-6-4-3-5-7-18)32-16-22(30)28(2)14-19-8-10-20(25)11-9-19/h3-13H,14-16H2,1-2H3
InChIKeyCNNUCODRMJFRGM-UHFFFAOYSA-N
XLogP4.78
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide with MolForge

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Related Compounds

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,N-diethylacetamide
CID 51141121
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31393743
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8806998
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51141119
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
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-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4619999
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431025
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7391037
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105

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-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 112785701) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is Cc1occc1-c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is CNNUCODRMJFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-17-21(12-13-31-17)23-26-27-24(29(23)15-18-6-4-3-5-7-18)32-16-22(30)28(2)14-19-8-10-20(25)11-9-19/h3-13H,14-16H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 450.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 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-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 112785701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).