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

C23H24Cl4N4OS — CID 126362719

IUPAC2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl4N4OS/c1-4-31-21(29-30-23(31)33-12-14-5-8-17(25)19(27)10-14)20(9-13(2)3)28-22(32)16-7-6-15(24)11-18(16)26/h5-8,10-11,13,20H,4,9,12H2,1-3H3,(H,28,32)/t20-/m0/s1
InChIKeyJMYWQZNZDHULJX-FQEVSTJZSA-N
MW546.35 g/mol
LogP7.72
Rot. Bonds9

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

2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126362719) has the molecular formula C23H24Cl4N4OS and a molecular weight of 546.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126362719
Molecular FormulaC23H24Cl4N4OS
Molecular Weight546.35 g/mol
Exact Mass544.04
IUPAC Name2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl4N4OS/c1-4-31-21(29-30-23(31)33-12-14-5-8-17(25)19(27)10-14)20(9-13(2)3)28-22(32)16-7-6-15(24)11-18(16)26/h5-8,10-11,13,20H,4,9,12H2,1-3H3,(H,28,32)/t20-/m0/s1
InChIKeyJMYWQZNZDHULJX-FQEVSTJZSA-N
XLogP7.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3584342
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359629
2,4-dichloro-N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2947394
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126355304
2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126347892
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364130
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362111
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126351848
2,4-dichloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368871

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126362719) is 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is JMYWQZNZDHULJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24Cl4N4OS/c1-4-31-21(29-30-23(31)33-12-14-5-8-17(25)19(27)10-14)20(9-13(2)3)28-22(32)16-7-6-15(24)11-18(16)26/h5-8,10-11,13,20H,4,9,12H2,1-3H3,(H,28,32)/t20-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 546.35 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126362719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).