3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide

C22H24Cl2N4OS — CID 5223428

IUPAC3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(CSc2nnc(C(NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2C)cc1
InChIInChI=1S/C22H24Cl2N4OS/c1-13(2)19(25-21(29)16-9-10-17(23)18(24)11-16)20-26-27-22(28(20)4)30-12-15-7-5-14(3)6-8-15/h5-11,13,19H,12H2,1-4H3,(H,25,29)
InChIKeyGEXQYIAIPFTBLP-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.85
Rot. Bonds7

About 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide

3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 5223428) has the molecular formula C22H24Cl2N4OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID5223428
Molecular FormulaC22H24Cl2N4OS
Molecular Weight463.43 g/mol
Exact Mass462.10
IUPAC Name3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(CSc2nnc(C(NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2C)cc1
InChIInChI=1S/C22H24Cl2N4OS/c1-13(2)19(25-21(29)16-9-10-17(23)18(24)11-16)20-26-27-22(28(20)4)30-12-15-7-5-14(3)6-8-15/h5-11,13,19H,12H2,1-4H3,(H,25,29)
InChIKeyGEXQYIAIPFTBLP-UHFFFAOYSA-N
XLogP5.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 3498232
3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359106
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351372
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126357048
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
N-[(1R)-1-[5-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 1021745
3-methyl-N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 4291989
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126165819
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126371556
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
3,4-dichloro-N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126346736
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361226

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide (CID 5223428) is 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccc(CSc2nnc(C(NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2C)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is GEXQYIAIPFTBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4OS/c1-13(2)19(25-21(29)16-9-10-17(23)18(24)11-16)20-26-27-22(28(20)4)30-12-15-7-5-14(3)6-8-15/h5-11,13,19H,12H2,1-4H3,(H,25,29).
What are the key properties of 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide?
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 463.43 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 5223428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).