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

C22H22Cl4N4OS — CID 126359106

IUPAC3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C22H22Cl4N4OS/c1-4-30-20(28-29-22(30)32-11-13-5-7-15(23)17(25)9-13)19(12(2)3)27-21(31)14-6-8-16(24)18(26)10-14/h5-10,12,19H,4,11H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyMQWDEVWARMQBST-LJQANCHMSA-N
MW532.32 g/mol
LogP7.33
Rot. Bonds8

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

3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126359106) has the molecular formula C22H22Cl4N4OS and a molecular weight of 532.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126359106
Molecular FormulaC22H22Cl4N4OS
Molecular Weight532.32 g/mol
Exact Mass530.03
IUPAC Name3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C22H22Cl4N4OS/c1-4-30-20(28-29-22(30)32-11-13-5-7-15(23)17(25)9-13)19(12(2)3)27-21(31)14-6-8-16(24)18(26)10-14/h5-10,12,19H,4,11H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyMQWDEVWARMQBST-LJQANCHMSA-N
XLogP7.33
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 ≤ 57.33
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
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 5223428
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359474
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357309
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355154
3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126349147
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124548647
3,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356356
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126357487
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361350
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126359106) is 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is MQWDEVWARMQBST-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22Cl4N4OS/c1-4-30-20(28-29-22(30)32-11-13-5-7-15(23)17(25)9-13)19(12(2)3)27-21(31)14-6-8-16(24)18(26)10-14/h5-10,12,19H,4,11H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 532.32 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126359106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).