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

C23H22FN5O3S — CID 16810727

IUPAC2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-n2cccc2)cc1OC
InChIInChI=1S/C23H22FN5O3S/c1-31-19-10-5-16(13-20(19)32-2)14-21-26-27-23(29(21)28-11-3-4-12-28)33-15-22(30)25-18-8-6-17(24)7-9-18/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyCLSCMFXUKXAITL-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.87
Rot. Bonds9

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

2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 16810727) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID16810727
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-n2cccc2)cc1OC
InChIInChI=1S/C23H22FN5O3S/c1-31-19-10-5-16(13-20(19)32-2)14-21-26-27-23(29(21)28-11-3-4-12-28)33-15-22(30)25-18-8-6-17(24)7-9-18/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyCLSCMFXUKXAITL-UHFFFAOYSA-N
XLogP3.87
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7267722
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18577166
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019726
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
N-(2,4-difluorophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267611
N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23935348
N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267691
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4682192
N-(5-chloro-2-methoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267633
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 23910678

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 16810727) is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-n2cccc2)cc1OC.
What is the InChIKey of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is CLSCMFXUKXAITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-31-19-10-5-16(13-20(19)32-2)14-21-26-27-23(29(21)28-11-3-4-12-28)33-15-22(30)25-18-8-6-17(24)7-9-18/h3-13H,14-15H2,1-2H3,(H,25,30).
What are the key properties of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 467.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16810727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).