N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

C21H21Cl2N5O2S — CID 126348910

IUPACN-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-6-4-5-7-15(12)20(30)24-13(2)19-26-27-21(28(19)3)31-11-18(29)25-17-10-14(22)8-9-16(17)23/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyHQCNVCLRUAEGFI-ZDUSSCGKSA-N
MW478.41 g/mol
LogP4.65
Rot. Bonds7

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

N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 126348910) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
PubChem CID126348910
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC NameN-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-6-4-5-7-15(12)20(30)24-13(2)19-26-27-21(28(19)3)31-11-18(29)25-17-10-14(22)8-9-16(17)23/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyHQCNVCLRUAEGFI-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

N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126346775
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
2-chloro-N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126348863
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126361321
N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124552222
2,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368320
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553611
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2958433
N-[1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2947399

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (CID 126348910) is N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C.
What is the InChIKey of N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The InChIKey is HQCNVCLRUAEGFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-12-6-4-5-7-15(12)20(30)24-13(2)19-26-27-21(28(19)3)31-11-18(29)25-17-10-14(22)8-9-16(17)23/h4-10,13H,11H2,1-3H3,(H,24,30)(H,25,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide 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 N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 126348910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).