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

C24H21N5O3S2 — CID 654486

IUPACN-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-17-3-13-22(14-4-17)34(30,31)28-19-7-5-18(6-8-19)23-26-27-24(33-16-15-25)29(23)20-9-11-21(32-2)12-10-20/h3-14,28H,16H2,1-2H3
InChIKeyQKBGFQMYBQWEDL-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.67
Rot. Bonds8

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

N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 654486) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID654486
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC NameN-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-17-3-13-22(14-4-17)34(30,31)28-19-7-5-18(6-8-19)23-26-27-24(33-16-15-25)29(23)20-9-11-21(32-2)12-10-20/h3-14,28H,16H2,1-2H3
InChIKeyQKBGFQMYBQWEDL-UHFFFAOYSA-N
XLogP4.67
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

Asn02563583
CID 3167869
4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
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
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-p-tolyl-amine
CID 1170366
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-methoxy-phenyl)-amine
CID 1170397
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
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-(4-Methoxy-phenyl)-5-[4-(toluene-4-sulfonylamino)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3168312
4-(4-Ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2043942

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide (CID 654486) is N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide is COc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is QKBGFQMYBQWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-17-3-13-22(14-4-17)34(30,31)28-19-7-5-18(6-8-19)23-26-27-24(33-16-15-25)29(23)20-9-11-21(32-2)12-10-20/h3-14,28H,16H2,1-2H3.
What are the key properties of N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 491.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cyanomethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 654486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).