2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H19Cl3N4OS — CID 4666426

IUPAC2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19Cl3N4OS/c1-3-27-18(12(2)24-19(28)14-6-4-5-7-15(14)21)25-26-20(27)29-11-13-8-9-16(22)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,24,28)
InChIKeyQNNRVJQKDSFFJE-UHFFFAOYSA-N
MW469.83 g/mol
LogP6.04
Rot. Bonds7

About 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 4666426) has the molecular formula C20H19Cl3N4OS and a molecular weight of 469.83 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID4666426
Molecular FormulaC20H19Cl3N4OS
Molecular Weight469.83 g/mol
Exact Mass468.03
IUPAC Name2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19Cl3N4OS/c1-3-27-18(12(2)24-19(28)14-6-4-5-7-15(14)21)25-26-20(27)29-11-13-8-9-16(22)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,24,28)
InChIKeyQNNRVJQKDSFFJE-UHFFFAOYSA-N
XLogP6.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.83
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371580
2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3990152
2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126361796
2-chloro-N-[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352098
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362719
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126360631
2,4-dichloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368871
2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5237966
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126348888
3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359106
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 4666426) is 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is QNNRVJQKDSFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4OS/c1-3-27-18(12(2)24-19(28)14-6-4-5-7-15(14)21)25-26-20(27)29-11-13-8-9-16(22)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,24,28).
What are the key properties of 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 469.83 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 4666426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).