3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H20Cl3N5O2S — CID 126362985

IUPAC3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1Cl
InChIInChI=1S/C21H20Cl3N5O2S/c1-11-4-6-14(9-16(11)23)26-18(30)10-32-21-28-27-19(29(21)3)12(2)25-20(31)13-5-7-15(22)17(24)8-13/h4-9,12H,10H2,1-3H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyJZNUEWZQWXXBLU-LBPRGKRZSA-N
MW512.85 g/mol
LogP5.31
Rot. Bonds7

About 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126362985) has the molecular formula C21H20Cl3N5O2S and a molecular weight of 512.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126362985
Molecular FormulaC21H20Cl3N5O2S
Molecular Weight512.85 g/mol
Exact Mass511.04
IUPAC Name3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1Cl
InChIInChI=1S/C21H20Cl3N5O2S/c1-11-4-6-14(9-16(11)23)26-18(30)10-32-21-28-27-19(29(21)3)12(2)25-20(31)13-5-7-15(22)17(24)8-13/h4-9,12H,10H2,1-3H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyJZNUEWZQWXXBLU-LBPRGKRZSA-N
XLogP5.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126351473
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364923
3,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360335
4-chloro-N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126366930
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
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126346993
3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126358702
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126155399
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126354644
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126134536
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126156814

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126362985) is 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is JZNUEWZQWXXBLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Cl3N5O2S/c1-11-4-6-14(9-16(11)23)26-18(30)10-32-21-28-27-19(29(21)3)12(2)25-20(31)13-5-7-15(22)17(24)8-13/h4-9,12H,10H2,1-3H3,(H,25,31)(H,26,30)/t12-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 512.85 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126362985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).