N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide

C22H25ClN4O4S — CID 25292199

IUPACN-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c(OC)c1OC
InChIInChI=1S/C22H25ClN4O4S/c1-27-18(25-26-22(27)32-13-14-6-5-7-15(23)12-14)10-11-24-21(28)16-8-9-17(29-2)20(31-4)19(16)30-3/h5-9,12H,10-11,13H2,1-4H3,(H,24,28)
InChIKeyVDALYURJILXIPG-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.76
Rot. Bonds10

About N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide

N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide (PubChem CID 25292199) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide
PubChem CID25292199
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c(OC)c1OC
InChIInChI=1S/C22H25ClN4O4S/c1-27-18(25-26-22(27)32-13-14-6-5-7-15(23)12-14)10-11-24-21(28)16-8-9-17(29-2)20(31-4)19(16)30-3/h5-9,12H,10-11,13H2,1-4H3,(H,24,28)
InChIKeyVDALYURJILXIPG-UHFFFAOYSA-N
XLogP3.76
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide with MolForge

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Related Compounds

N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 26350547
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197876
2,4-dimethoxy-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26345319
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126350000
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 42429218
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
CID 3903087
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
3-bromo-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 27838766

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide (CID 25292199) is N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c(OC)c1OC.
What is the InChIKey of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
The InChIKey is VDALYURJILXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-27-18(25-26-22(27)32-13-14-6-5-7-15(23)12-14)10-11-24-21(28)16-8-9-17(29-2)20(31-4)19(16)30-3/h5-9,12H,10-11,13H2,1-4H3,(H,24,28).
What are the key properties of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide has a molecular weight of 476.99 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 25292199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).