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

C26H20Cl3N5O2S — CID 44910939

IUPAC2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl3N5O2S/c27-17-5-3-6-19(12-17)34-23(14-30-25(36)20-9-8-18(28)13-21(20)29)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36)
InChIKeyBDZSJWSKUVDSBS-UHFFFAOYSA-N
MW572.91 g/mol
LogP5.84
Rot. Bonds7

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

2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44910939) has the molecular formula C26H20Cl3N5O2S and a molecular weight of 572.91 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44910939
Molecular FormulaC26H20Cl3N5O2S
Molecular Weight572.91 g/mol
Exact Mass571.04
IUPAC Name2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl3N5O2S/c27-17-5-3-6-19(12-17)34-23(14-30-25(36)20-9-8-18(28)13-21(20)29)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36)
InChIKeyBDZSJWSKUVDSBS-UHFFFAOYSA-N
XLogP5.84
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826786
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 4134986
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914007
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4114771
N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948077
N-[[4-(3,4-dichlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910705
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912058
2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911710
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911203
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4071395
5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913048

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44910939) is 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1cccc(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is BDZSJWSKUVDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5O2S/c27-17-5-3-6-19(12-17)34-23(14-30-25(36)20-9-8-18(28)13-21(20)29)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36).
What are the key properties of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 572.91 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44910939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).