3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C24H26Cl2N6O2S — CID 126360594

IUPAC3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26Cl2N6O2S/c1-2-32-21(15-27-23(34)17-8-9-19(25)20(26)14-17)28-29-24(32)35-16-22(33)31-12-10-30(11-13-31)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H,27,34)
InChIKeyJMBSZYMWUAHALO-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.98
Rot. Bonds8

About 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126360594) has the molecular formula C24H26Cl2N6O2S and a molecular weight of 533.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126360594
Molecular FormulaC24H26Cl2N6O2S
Molecular Weight533.49 g/mol
Exact Mass532.12
IUPAC Name3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26Cl2N6O2S/c1-2-32-21(15-27-23(34)17-8-9-19(25)20(26)14-17)28-29-24(32)35-16-22(33)31-12-10-30(11-13-31)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H,27,34)
InChIKeyJMBSZYMWUAHALO-UHFFFAOYSA-N
XLogP3.98
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363782
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2970001
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 40817209
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2966435
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 126347861
2-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356879
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 4694722
3,4-dichloro-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360003

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126360594) is 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is JMBSZYMWUAHALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2S/c1-2-32-21(15-27-23(34)17-8-9-19(25)20(26)14-17)28-29-24(32)35-16-22(33)31-12-10-30(11-13-31)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H,27,34).
What are the key properties of 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 533.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).