N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

C25H22Cl2N4O3S — CID 42746379

IUPACN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H22Cl2N4O3S/c1-33-19-10-17(11-20(13-19)34-2)24(32)28-14-23-29-30-25(35-15-16-6-4-3-5-7-16)31(23)22-9-8-18(26)12-21(22)27/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyFTMDQUZKBBIXRR-UHFFFAOYSA-N
MW529.45 g/mol
LogP5.81
Rot. Bonds9

About N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 42746379) has the molecular formula C25H22Cl2N4O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID42746379
Molecular FormulaC25H22Cl2N4O3S
Molecular Weight529.45 g/mol
Exact Mass528.08
IUPAC NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H22Cl2N4O3S/c1-33-19-10-17(11-20(13-19)34-2)24(32)28-14-23-29-30-25(35-15-16-6-4-3-5-7-16)31(23)22-9-8-18(26)12-21(22)27/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyFTMDQUZKBBIXRR-UHFFFAOYSA-N
XLogP5.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
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]-2,4-dichlorobenzamide
CID 42746354
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]-2,2-dimethylpropanamide
CID 42746351
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42756201
3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 1064990
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
CID 42746478
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 42746379) is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is FTMDQUZKBBIXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S/c1-33-19-10-17(11-20(13-19)34-2)24(32)28-14-23-29-30-25(35-15-16-6-4-3-5-7-16)31(23)22-9-8-18(26)12-21(22)27/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 529.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).