N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21FN4O2S — CID 3975345

IUPACN-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21FN4O2S/c1-2-16-9-11-17(12-10-16)25-21(29)15-31-23-27-26-22(19-7-3-4-8-20(19)24)28(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,25,29)
InChIKeyCLFNPXJODPULCT-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.02
Rot. Bonds8

About N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3975345) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3975345
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21FN4O2S/c1-2-16-9-11-17(12-10-16)25-21(29)15-31-23-27-26-22(19-7-3-4-8-20(19)24)28(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,25,29)
InChIKeyCLFNPXJODPULCT-UHFFFAOYSA-N
XLogP5.02
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
N-(4-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3822876
N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132371
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1399864
2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1081740
N-(3-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213793
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 1256002
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17421899
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950194
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3975345) is N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CLFNPXJODPULCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-2-16-9-11-17(12-10-16)25-21(29)15-31-23-27-26-22(19-7-3-4-8-20(19)24)28(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,25,29).
What are the key properties of N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3975345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).