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

C22H25ClN4O4S — CID 26350547

IUPACN-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)cc(OC)c1OC
InChIInChI=1S/C22H25ClN4O4S/c1-27-19(25-26-22(27)32-13-14-6-5-7-16(23)10-14)8-9-24-21(28)15-11-17(29-2)20(31-4)18(12-15)30-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,28)
InChIKeyUYQPVOJFDLKYHE-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]-3,4,5-trimethoxybenzamide

N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 26350547) 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]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID26350547
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]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)cc(OC)c1OC
InChIInChI=1S/C22H25ClN4O4S/c1-27-19(25-26-22(27)32-13-14-6-5-7-16(23)10-14)8-9-24-21(28)15-11-17(29-2)20(31-4)18(12-15)30-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,28)
InChIKeyUYQPVOJFDLKYHE-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]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2,3,4-trimethoxybenzamide
CID 25292199
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
3,5-dichloro-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 18276119
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710
3-bromo-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 27838766
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26335912
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34432259
3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26403563

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 26350547) is N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UYQPVOJFDLKYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-27-19(25-26-22(27)32-13-14-6-5-7-16(23)10-14)8-9-24-21(28)15-11-17(29-2)20(31-4)18(12-15)30-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,28).
What are the key properties of N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 26350547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).