N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C22H22Cl3N5O2S — CID 126365248

IUPACN-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)14-7-5-12(2)6-8-14)28-29-22(30)33-11-18(31)27-19-16(24)9-15(23)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyZEHHRSBAUMKCJP-ZDUSSCGKSA-N
MW526.88 g/mol
LogP5.79
Rot. Bonds8

About N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126365248) has the molecular formula C22H22Cl3N5O2S and a molecular weight of 526.88 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID126365248
Molecular FormulaC22H22Cl3N5O2S
Molecular Weight526.88 g/mol
Exact Mass525.06
IUPAC NameN-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)14-7-5-12(2)6-8-14)28-29-22(30)33-11-18(31)27-19-16(24)9-15(23)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyZEHHRSBAUMKCJP-ZDUSSCGKSA-N
XLogP5.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.88
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364603
N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126138639
N-[1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2942341
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126130801
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126357048
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359999
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021694
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-[1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2943274
N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126133699

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126365248) is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is ZEHHRSBAUMKCJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)14-7-5-12(2)6-8-14)28-29-22(30)33-11-18(31)27-19-16(24)9-15(23)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 526.88 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126365248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).