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

C23H26FN5O3S — CID 1167897

IUPAC2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN5O3S/c1-31-20-4-2-3-18(15-20)25-22(30)16-33-23-27-26-21(9-10-28-11-13-32-14-12-28)29(23)19-7-5-17(24)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,25,30)
InChIKeyXCRVRQAMLXVSRN-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.02
Rot. Bonds9

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

2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 1167897) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID1167897
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN5O3S/c1-31-20-4-2-3-18(15-20)25-22(30)16-33-23-27-26-21(9-10-28-11-13-32-14-12-28)29(23)19-7-5-17(24)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,25,30)
InChIKeyXCRVRQAMLXVSRN-UHFFFAOYSA-N
XLogP3.02
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1167894
N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3385893
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5307846
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1167905
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1373342
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2376342
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2228774
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3184926

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 1167897) is 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is XCRVRQAMLXVSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-31-20-4-2-3-18(15-20)25-22(30)16-33-23-27-26-21(9-10-28-11-13-32-14-12-28)29(23)19-7-5-17(24)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,25,30).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 471.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1167897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).