2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C28H30N4O4S — CID 4312117

IUPAC2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)c3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C28H30N4O4S/c1-18-9-11-21(12-10-18)32-26(30-31-28(32)37-17-20-7-6-8-22(15-20)34-3)19(2)29-27(33)24-14-13-23(35-4)16-25(24)36-5/h6-16,19H,17H2,1-5H3,(H,29,33)
InChIKeyGSLOETBQEMUFFV-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.38
Rot. Bonds10

About 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 4312117) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID4312117
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)c3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C28H30N4O4S/c1-18-9-11-21(12-10-18)32-26(30-31-28(32)37-17-20-7-6-8-22(15-20)34-3)19(2)29-27(33)24-14-13-23(35-4)16-25(24)36-5/h6-16,19H,17H2,1-5H3,(H,29,33)
InChIKeyGSLOETBQEMUFFV-UHFFFAOYSA-N
XLogP5.38
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4267765
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 42745879
1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42660218
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 3632970
1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065926
2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 7296871
2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41066288

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 4312117) is 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is COc1cccc(CSc2nnc(C(C)NC(=O)c3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is GSLOETBQEMUFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-18-9-11-21(12-10-18)32-26(30-31-28(32)37-17-20-7-6-8-22(15-20)34-3)19(2)29-27(33)24-14-13-23(35-4)16-25(24)36-5/h6-16,19H,17H2,1-5H3,(H,29,33).
What are the key properties of 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 4312117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).