2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C22H24Cl2N4OS — CID 41339006

IUPAC2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C22H24Cl2N4OS/c1-14(2)12-19(25-21(29)17-6-4-5-7-18(17)24)20-26-27-22(28(20)3)30-13-15-8-10-16(23)11-9-15/h4-11,14,19H,12-13H2,1-3H3,(H,25,29)/t19-/m1/s1
InChIKeyPBXRZBZJURZZKG-LJQANCHMSA-N
MW463.43 g/mol
LogP5.93
Rot. Bonds8

About 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 41339006) has the molecular formula C22H24Cl2N4OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID41339006
Molecular FormulaC22H24Cl2N4OS
Molecular Weight463.43 g/mol
Exact Mass462.10
IUPAC Name2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C22H24Cl2N4OS/c1-14(2)12-19(25-21(29)17-6-4-5-7-18(17)24)20-26-27-22(28(20)3)30-13-15-8-10-16(23)11-9-15/h4-11,14,19H,12-13H2,1-3H3,(H,25,29)/t19-/m1/s1
InChIKeyPBXRZBZJURZZKG-LJQANCHMSA-N
XLogP5.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3584342
2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5237966
2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357410
2-chloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126359974
2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3403510
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126366568
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126371425
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126346998
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 41339006) is 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is PBXRZBZJURZZKG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24Cl2N4OS/c1-14(2)12-19(25-21(29)17-6-4-5-7-18(17)24)20-26-27-22(28(20)3)30-13-15-8-10-16(23)11-9-15/h4-11,14,19H,12-13H2,1-3H3,(H,25,29)/t19-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 463.43 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 41339006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).