2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H23N5O4S2 — CID 3168312

IUPAC2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O4S2/c1-16-3-13-21(14-4-16)35(31,32)28-18-7-5-17(6-8-18)23-26-27-24(34-15-22(25)30)29(23)19-9-11-20(33-2)12-10-19/h3-14,28H,15H2,1-2H3,(H2,25,30)
InChIKeyHRSFDQNSUBSZJM-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.63
Rot. Bonds9

About 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168312) has the molecular formula C24H23N5O4S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168312
Molecular FormulaC24H23N5O4S2
Molecular Weight509.61 g/mol
Exact Mass509.12
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O4S2/c1-16-3-13-21(14-4-16)35(31,32)28-18-7-5-17(6-8-18)23-26-27-24(34-15-22(25)30)29(23)19-9-11-20(33-2)12-10-19/h3-14,28H,15H2,1-2H3,(H2,25,30)
InChIKeyHRSFDQNSUBSZJM-UHFFFAOYSA-N
XLogP3.63
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Asn02563583
CID 3167869
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
{[5-[4-(benzoylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1156481
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
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
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
N-(2-ethylphenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1837112
N-[4-(aminosulfonyl)phenyl]-2-{[5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2218711
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2612697
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
CID 4969200

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168312) is 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HRSFDQNSUBSZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S2/c1-16-3-13-21(14-4-16)35(31,32)28-18-7-5-17(6-8-18)23-26-27-24(34-15-22(25)30)29(23)19-9-11-20(33-2)12-10-19/h3-14,28H,15H2,1-2H3,(H2,25,30).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).