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

C21H21Cl2N5O2S — CID 126364923

IUPAC3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-5-4-6-15(9-12)25-18(29)11-31-21-27-26-19(28(21)3)13(2)24-20(30)14-7-8-16(22)17(23)10-14/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyOANGXIVHGSODKA-ZDUSSCGKSA-N
MW478.41 g/mol
LogP4.65
Rot. Bonds7

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

3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126364923) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126364923
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Name3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-5-4-6-15(9-12)25-18(29)11-31-21-27-26-19(28(21)3)13(2)24-20(30)14-7-8-16(22)17(23)10-14/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyOANGXIVHGSODKA-ZDUSSCGKSA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.65
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
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
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
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
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126145889
3-methyl-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126338444
4-[[2-[[4-methyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23861736
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
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-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371350

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 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) is 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1.
What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is OANGXIVHGSODKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-12-5-4-6-15(9-12)25-18(29)11-31-21-27-26-19(28(21)3)13(2)24-20(30)14-7-8-16(22)17(23)10-14/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 478.41 g/mol, XLogP of 4.65, 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-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126364923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).