N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide

C26H24Cl2N4OS — CID 42746478

IUPACN-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H24Cl2N4OS/c1-3-18-7-9-20(10-8-18)25(33)29-15-24-30-31-26(34-16-19-6-4-5-17(2)13-19)32(24)23-12-11-21(27)14-22(23)28/h4-14H,3,15-16H2,1-2H3,(H,29,33)
InChIKeyMMJWKCQKUPMLRS-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.67
Rot. Bonds8

About N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide

N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide (PubChem CID 42746478) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
PubChem CID42746478
Molecular FormulaC26H24Cl2N4OS
Molecular Weight511.48 g/mol
Exact Mass510.10
IUPAC NameN-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H24Cl2N4OS/c1-3-18-7-9-20(10-8-18)25(33)29-15-24-30-31-26(34-16-19-6-4-5-17(2)13-19)32(24)23-12-11-21(27)14-22(23)28/h4-14H,3,15-16H2,1-2H3,(H,29,33)
InChIKeyMMJWKCQKUPMLRS-UHFFFAOYSA-N
XLogP6.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746455
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4041434
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 46117799
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide (CID 42746478) is N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide is CCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide?
The InChIKey is MMJWKCQKUPMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-3-18-7-9-20(10-8-18)25(33)29-15-24-30-31-26(34-16-19-6-4-5-17(2)13-19)32(24)23-12-11-21(27)14-22(23)28/h4-14H,3,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide?
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide has a molecular weight of 511.48 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide is sourced from PubChem (CID 42746478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).