(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

C23H23Cl2N5O2S — CID 126357162

About (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 126357162) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
• PubChem CID: 126357162
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
• SMILES: CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-3-30-20(13-26-21(31)11-9-16-6-4-5-7-18(16)24)28-29-23(30)33-14-22(32)27-17-10-8-15(2)19(25)12-17/h4-12H,3,13-14H2,1-2H3,(H,26,31)(H,27,32)/b11-9+
• InChIKey: SYTOBMIOUNTMKR-PKNBQFBNSA-N
• XLogP: 4.97
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide (CID 126357162) is (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide is CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide?

The InChIKey is SYTOBMIOUNTMKR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-3-30-20(13-26-21(31)11-9-16-6-4-5-7-18(16)24)28-29-23(30)33-14-22(32)27-17-10-8-15(2)19(25)12-17/h4-12H,3,13-14H2,1-2H3,(H,26,31)(H,27,32)/b11-9+.

What are the key properties of (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide?

(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 504.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 126357162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).