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

C21H20Cl4N4OS — CID 126351372

IUPAC2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C21H20Cl4N4OS/c1-11(2)18(26-20(30)14-6-5-13(22)9-16(14)24)19-27-28-21(29(19)3)31-10-12-4-7-15(23)17(25)8-12/h4-9,11,18H,10H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyIJOMTQPFBYAURS-SFHVURJKSA-N
MW518.30 g/mol
LogP6.85
Rot. Bonds7

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

2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126351372) has the molecular formula C21H20Cl4N4OS and a molecular weight of 518.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126351372
Molecular FormulaC21H20Cl4N4OS
Molecular Weight518.30 g/mol
Exact Mass516.01
IUPAC Name2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C21H20Cl4N4OS/c1-11(2)18(26-20(30)14-6-5-13(22)9-16(14)24)19-27-28-21(29(19)3)31-10-12-4-7-15(23)17(25)8-12/h4-9,11,18H,10H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyIJOMTQPFBYAURS-SFHVURJKSA-N
XLogP6.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.30
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 124550123
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-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
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-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126366402
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126350718
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 5223428
2,4-dichloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356070
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126365826
2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362383
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363968
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362719

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126351372) is 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is IJOMTQPFBYAURS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20Cl4N4OS/c1-11(2)18(26-20(30)14-6-5-13(22)9-16(14)24)19-27-28-21(29(19)3)31-10-12-4-7-15(23)17(25)8-12/h4-9,11,18H,10H2,1-3H3,(H,26,30)/t18-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 518.30 g/mol, XLogP of 6.85, 7 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-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126351372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).