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

C22H22Cl4N4OS — CID 126357410

IUPAC2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C22H22Cl4N4OS/c1-12(2)8-19(27-21(31)16-7-6-15(24)10-18(16)26)20-28-29-22(30(20)3)32-11-13-4-5-14(23)9-17(13)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyAELKXLSYZJWLAP-LJQANCHMSA-N
MW532.32 g/mol
LogP7.24
Rot. Bonds8

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

2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126357410) has the molecular formula C22H22Cl4N4OS and a molecular weight of 532.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126357410
Molecular FormulaC22H22Cl4N4OS
Molecular Weight532.32 g/mol
Exact Mass530.03
IUPAC Name2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C22H22Cl4N4OS/c1-12(2)8-19(27-21(31)16-7-6-15(24)10-18(16)26)20-28-29-22(30(20)3)32-11-13-4-5-14(23)9-17(13)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyAELKXLSYZJWLAP-LJQANCHMSA-N
XLogP7.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.32
LogP ≤ 57.24
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-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
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
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355403
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
2,4-dichloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368871
2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359697
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362719
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351372
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126365471
2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126358817

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126357410) is 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is AELKXLSYZJWLAP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22Cl4N4OS/c1-12(2)8-19(27-21(31)16-7-6-15(24)10-18(16)26)20-28-29-22(30(20)3)32-11-13-4-5-14(23)9-17(13)25/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 532.32 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126357410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).