N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C20H19Cl2N5O2S — CID 55335591

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N5O2S/c1-12(13-6-7-16(21)17(22)9-13)24-19(29)14-4-3-5-15(8-14)25-18(28)10-30-20-26-23-11-27(20)2/h3-9,11-12H,10H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyQMNLJAXSRVFHTB-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.34
Rot. Bonds7

About N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 55335591) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID55335591
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N5O2S/c1-12(13-6-7-16(21)17(22)9-13)24-19(29)14-4-3-5-15(8-14)25-18(28)10-30-20-26-23-11-27(20)2/h3-9,11-12H,10H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyQMNLJAXSRVFHTB-UHFFFAOYSA-N
XLogP4.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112763933
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
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CID 55385135
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364923
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33158803
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382710

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 55335591) is N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CC(NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is QMNLJAXSRVFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c1-12(13-6-7-16(21)17(22)9-13)24-19(29)14-4-3-5-15(8-14)25-18(28)10-30-20-26-23-11-27(20)2/h3-9,11-12H,10H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 464.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 55335591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).