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

C24H21FN4O2S — CID 112784155

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C24H21FN4O2S/c1-31-19-11-7-8-17(14-19)15-26-22(30)16-32-24-28-27-23(20-12-5-6-13-21(20)25)29(24)18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyKIGOGBXKSPROTH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.49
Rot. Bonds8

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

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 112784155) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID112784155
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C24H21FN4O2S/c1-31-19-11-7-8-17(14-19)15-26-22(30)16-32-24-28-27-23(20-12-5-6-13-21(20)25)29(24)18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyKIGOGBXKSPROTH-UHFFFAOYSA-N
XLogP4.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37137588
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37058082
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
N-[2-(3-fluorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35094241
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741696
propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 112784155) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is KIGOGBXKSPROTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-31-19-11-7-8-17(14-19)15-26-22(30)16-32-24-28-27-23(20-12-5-6-13-21(20)25)29(24)18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 4.49, 8 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 112784155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).