N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide

C18H15F3N4O4S — CID 15491020

IUPACN-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIInChI=1S/C18H15F3N4O4S/c1-11(26)24-30(27,28)15-9-3-12(4-10-15)16-22-17(18(19,20)21)23-25(16)13-5-7-14(29-2)8-6-13/h3-10H,1-2H3,(H,24,26)
InChIKeyHMRVDTVQYZDING-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.79
Rot. Bonds5

About N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide

N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide (PubChem CID 15491020) has the molecular formula C18H15F3N4O4S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide
PubChem CID15491020
Molecular FormulaC18H15F3N4O4S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC NameN-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIInChI=1S/C18H15F3N4O4S/c1-11(26)24-30(27,28)15-9-3-12(4-10-15)16-22-17(18(19,20)21)23-25(16)13-5-7-14(29-2)8-6-13/h3-10H,1-2H3,(H,24,26)
InChIKeyHMRVDTVQYZDING-UHFFFAOYSA-N
XLogP2.79
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[5-Cyanomethylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-4-methyl-benzenesulfonamide
CID 654486
2-{[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666631
2-{4-(4-Methoxy-phenyl)-5-[4-(toluene-4-sulfonylamino)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-phenyl-acetamide
CID 1140059
2-{4-(4-Methoxy-phenyl)-5-[4-(toluene-4-sulfonylamino)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3168312
N-(4-methoxyphenyl)-5-phenyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
CID 90645138
1-(4-Methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6500442
1-(4-methoxyphenyl)-5-(4-(methylsulfonyl)phenyl)-1H-tetrazole
CID 51346951
2-((3-(2-(4-methylphenylsulfonamido)ethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 16019469
1-[1-(4-Methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 172443357
1-[1-(3,4-Dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(4-sulfamoylphenyl)urea
CID 172449297
1-[1-(4-Methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2-sulfamoylphenyl)urea
CID 172452373
1-[1-(4-Methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(3-sulfamoylphenyl)urea
CID 172454525

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide (CID 15491020) is N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide is COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(=O)(=O)NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide?
The InChIKey is HMRVDTVQYZDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S/c1-11(26)24-30(27,28)15-9-3-12(4-10-15)16-22-17(18(19,20)21)23-25(16)13-5-7-14(29-2)8-6-13/h3-10H,1-2H3,(H,24,26).
What are the key properties of N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide?
N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide has a molecular weight of 440.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 15491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).