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

C22H19FN4O2S — CID 2039565

IUPAC2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-15-8-10-16(11-9-15)24-20(28)14-30-22-26-25-21(18-6-2-3-7-19(18)23)27(22)13-17-5-4-12-29-17/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyXXSNIIWWLUXKHH-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.76
Rot. Bonds7

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

2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 2039565) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID2039565
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-15-8-10-16(11-9-15)24-20(28)14-30-22-26-25-21(18-6-2-3-7-19(18)23)27(22)13-17-5-4-12-29-17/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyXXSNIIWWLUXKHH-UHFFFAOYSA-N
XLogP4.76
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975345
N-(4-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3822876
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
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950194
N-(3-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213793
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168945

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 2039565) is 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is XXSNIIWWLUXKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-15-8-10-16(11-9-15)24-20(28)14-30-22-26-25-21(18-6-2-3-7-19(18)23)27(22)13-17-5-4-12-29-17/h2-12H,13-14H2,1H3,(H,24,28).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2039565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).