2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C26H24FN5O2S — CID 112784153

IUPAC2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24FN5O2S/c1-18-12-14-19(15-13-18)28-23(33)16-31(2)24(34)17-35-26-30-29-25(21-10-6-7-11-22(21)27)32(26)20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)
InChIKeyLEBPTIOZQMSSCQ-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.57
Rot. Bonds8

About 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 112784153) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID112784153
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24FN5O2S/c1-18-12-14-19(15-13-18)28-23(33)16-31(2)24(34)17-35-26-30-29-25(21-10-6-7-11-22(21)27)32(26)20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)
InChIKeyLEBPTIOZQMSSCQ-UHFFFAOYSA-N
XLogP4.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 41265682
N-(2,6-dimethylphenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 26619713
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
N-(2-chlorophenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 41404014
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2577678
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 137058630
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 78843863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 112784153) is 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is LEBPTIOZQMSSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-18-12-14-19(15-13-18)28-23(33)16-31(2)24(34)17-35-26-30-29-25(21-10-6-7-11-22(21)27)32(26)20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33).
What are the key properties of 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 489.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112784153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).