2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide

C27H25ClFN5O3S — CID 44911631

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25ClFN5O3S/c1-17-3-4-18(2)23(13-17)31-26(36)16-38-27-33-32-24(34(27)21-9-7-20(29)8-10-21)14-30-25(35)15-37-22-11-5-19(28)6-12-22/h3-13H,14-16H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyWSUBEIUVEIUBBM-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.10
Rot. Bonds10

About 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911631) has the molecular formula C27H25ClFN5O3S and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID44911631
Molecular FormulaC27H25ClFN5O3S
Molecular Weight554.05 g/mol
Exact Mass553.14
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25ClFN5O3S/c1-17-3-4-18(2)23(13-17)31-26(36)16-38-27-33-32-24(34(27)21-9-7-20(29)8-10-21)14-30-25(35)15-37-22-11-5-19(28)6-12-22/h3-13H,14-16H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyWSUBEIUVEIUBBM-UHFFFAOYSA-N
XLogP5.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911629
2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911648
2-(2,4-dichlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911657
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3377992
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[4-(3-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44911719
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
2-[[4-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2033561
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905
N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126165132

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 44911631) is 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is WSUBEIUVEIUBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3S/c1-17-3-4-18(2)23(13-17)31-26(36)16-38-27-33-32-24(34(27)21-9-7-20(29)8-10-21)14-30-25(35)15-37-22-11-5-19(28)6-12-22/h3-13H,14-16H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 554.05 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).