2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C25H20ClF3N4O3S — CID 2481133

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1ccc(Cl)cc1-c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-35-21-12-7-16(26)13-20(21)23-31-32-24(37-14-22(34)30-15-25(27,28)29)33(23)17-8-10-19(11-9-17)36-18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyBPEXNTCMDZGTNM-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.16
Rot. Bonds9

About 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2481133) has the molecular formula C25H20ClF3N4O3S and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2481133
Molecular FormulaC25H20ClF3N4O3S
Molecular Weight548.97 g/mol
Exact Mass548.09
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1ccc(Cl)cc1-c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H20ClF3N4O3S/c1-35-21-12-7-16(26)13-20(21)23-31-32-24(37-14-22(34)30-15-25(27,28)29)33(23)17-8-10-19(11-9-17)36-18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyBPEXNTCMDZGTNM-UHFFFAOYSA-N
XLogP6.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2417219
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26924505
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
CID 112792869
N-(4-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2043751
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 37087055
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6868577
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42976695
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2481133) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is COc1ccc(Cl)cc1-c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BPEXNTCMDZGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S/c1-35-21-12-7-16(26)13-20(21)23-31-32-24(37-14-22(34)30-15-25(27,28)29)33(23)17-8-10-19(11-9-17)36-18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,30,34).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 548.97 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2481133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).