3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H27Cl2N5O2S — CID 3630537

IUPAC3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H27Cl2N5O2S/c1-5-31-20(8-9-27-23(33)17-6-7-18(25)19(26)12-17)29-30-24(31)34-13-21(32)28-22-15(3)10-14(2)11-16(22)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyNLYGQULKRZDHAC-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.23
Rot. Bonds9

About 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3630537) has the molecular formula C24H27Cl2N5O2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3630537
Molecular FormulaC24H27Cl2N5O2S
Molecular Weight520.49 g/mol
Exact Mass519.13
IUPAC Name3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H27Cl2N5O2S/c1-5-31-20(8-9-27-23(33)17-6-7-18(25)19(26)12-17)29-30-24(31)34-13-21(32)28-22-15(3)10-14(2)11-16(22)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyNLYGQULKRZDHAC-UHFFFAOYSA-N
XLogP5.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3894381
3,4-dichloro-N-[2-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3994457
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4235217
3,4-dichloro-N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3685181
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3948204
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359474
N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 1021751
3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019671
3,4-dichloro-N-[2-[5-[2-(4-chloro-3-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3928987
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
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
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3630537) is 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is NLYGQULKRZDHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2S/c1-5-31-20(8-9-27-23(33)17-6-7-18(25)19(26)12-17)29-30-24(31)34-13-21(32)28-22-15(3)10-14(2)11-16(22)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 520.49 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3630537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).