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

C19H15Cl4N5O2S — CID 126368642

IUPAC3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl4N5O2S/c1-28-16(8-24-18(30)10-2-4-12(21)13(22)6-10)26-27-19(28)31-9-17(29)25-15-5-3-11(20)7-14(15)23/h2-7H,8-9H2,1H3,(H,24,30)(H,25,29)
InChIKeyVGXIYEAKMBDLLJ-UHFFFAOYSA-N
MW519.24 g/mol
LogP5.09
Rot. Bonds7

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

3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126368642) has the molecular formula C19H15Cl4N5O2S and a molecular weight of 519.24 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126368642
Molecular FormulaC19H15Cl4N5O2S
Molecular Weight519.24 g/mol
Exact Mass516.97
IUPAC Name3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl4N5O2S/c1-28-16(8-24-18(30)10-2-4-12(21)13(22)6-10)26-27-19(28)31-9-17(29)25-15-5-3-11(20)7-14(15)23/h2-7H,8-9H2,1H3,(H,24,30)(H,25,29)
InChIKeyVGXIYEAKMBDLLJ-UHFFFAOYSA-N
XLogP5.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.24
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5024371
3,4-dichloro-N-[[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347910
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
2,4-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368079
2,4-dichloro-N-[[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360588
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
methyl 4-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126356687
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 3283738
2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126368642) is 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is VGXIYEAKMBDLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4N5O2S/c1-28-16(8-24-18(30)10-2-4-12(21)13(22)6-10)26-27-19(28)31-9-17(29)25-15-5-3-11(20)7-14(15)23/h2-7H,8-9H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 519.24 g/mol, XLogP of 5.09, 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-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126368642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).