N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H23FN4O2S — CID 34705729

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1
InChIInChI=1S/C24H23FN4O2S/c1-3-28(15-18-8-7-9-19(25)14-18)22(30)16-32-24-27-26-23(21-12-13-31-17(21)2)29(24)20-10-5-4-6-11-20/h4-14H,3,15-16H2,1-2H3
InChIKeyDYQHMLNNFYCEOU-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.12
Rot. Bonds8

About N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 34705729) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID34705729
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1
InChIInChI=1S/C24H23FN4O2S/c1-3-28(15-18-8-7-9-19(25)14-18)22(30)16-32-24-27-26-23(21-12-13-31-17(21)2)29(24)20-10-5-4-6-11-20/h4-14H,3,15-16H2,1-2H3
InChIKeyDYQHMLNNFYCEOU-UHFFFAOYSA-N
XLogP5.12
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 51141121
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9069345
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140830
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27971577
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40662943
N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4801813
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 27953629
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 34705729) is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DYQHMLNNFYCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-3-28(15-18-8-7-9-19(25)14-18)22(30)16-32-24-27-26-23(21-12-13-31-17(21)2)29(24)20-10-5-4-6-11-20/h4-14H,3,15-16H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 34705729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).