3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide

C25H22Cl2N4OS — CID 55980174

IUPAC3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)c1
InChIInChI=1S/C25H22Cl2N4OS/c1-30(2)24(32)19-10-6-9-18(13-19)16-33-25-29-28-23(21-12-11-20(26)14-22(21)27)31(25)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMBYWXKROOUGRPW-UHFFFAOYSA-N
MW497.45 g/mol
LogP6.29
Rot. Bonds7

About 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide

3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide (PubChem CID 55980174) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
PubChem CID55980174
Molecular FormulaC25H22Cl2N4OS
Molecular Weight497.45 g/mol
Exact Mass496.09
IUPAC Name3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)c1
InChIInChI=1S/C25H22Cl2N4OS/c1-30(2)24(32)19-10-6-9-18(13-19)16-33-25-29-28-23(21-12-11-20(26)14-22(21)27)31(25)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMBYWXKROOUGRPW-UHFFFAOYSA-N
XLogP6.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
3-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 55989182
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708340
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide (CID 55980174) is 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The InChIKey is MBYWXKROOUGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c1-30(2)24(32)19-10-6-9-18(13-19)16-33-25-29-28-23(21-12-11-20(26)14-22(21)27)31(25)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide has a molecular weight of 497.45 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 55980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).