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

C20H18Cl3N5O2S — CID 126354998

IUPAC4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C
InChIInChI=1S/C20H18Cl3N5O2S/c1-11(24-19(30)12-6-8-13(21)9-7-12)18-26-27-20(28(18)2)31-10-16(29)25-15-5-3-4-14(22)17(15)23/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,29)/t11-/m0/s1
InChIKeyRVOVDXLHJHVZDO-NSHDSACASA-N
MW498.82 g/mol
LogP5.00
Rot. Bonds7

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

4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126354998) has the molecular formula C20H18Cl3N5O2S and a molecular weight of 498.82 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126354998
Molecular FormulaC20H18Cl3N5O2S
Molecular Weight498.82 g/mol
Exact Mass497.02
IUPAC Name4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C
InChIInChI=1S/C20H18Cl3N5O2S/c1-11(24-19(30)12-6-8-13(21)9-7-12)18-26-27-20(28(18)2)31-10-16(29)25-15-5-3-4-14(22)17(15)23/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,29)/t11-/m0/s1
InChIKeyRVOVDXLHJHVZDO-NSHDSACASA-N
XLogP5.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.82
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4539548
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
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
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
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
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126365734
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021697
N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126355762
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
N-[1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3910897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126354998) is 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C.
What is the InChIKey of 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RVOVDXLHJHVZDO-NSHDSACASA-N. The full InChI is InChI=1S/C20H18Cl3N5O2S/c1-11(24-19(30)12-6-8-13(21)9-7-12)18-26-27-20(28(18)2)31-10-16(29)25-15-5-3-4-14(22)17(15)23/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,29)/t11-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 498.82 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126354998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).