N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C23H23Cl2N5O4S — CID 3285353

About N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 3285353) has the molecular formula C23H23Cl2N5O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• PubChem CID: 3285353
• Molecular Formula: C23H23Cl2N5O4S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1C(CO)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H23Cl2N5O4S/c1-3-10-30-21(19(12-31)27-22(33)14-4-7-16(34-2)8-5-14)28-29-23(30)35-13-20(32)26-18-11-15(24)6-9-17(18)25/h3-9,11,19,31H,1,10,12-13H2,2H3,(H,26,32)(H,27,33)
• InChIKey: ZRMDDRVRTBFPSX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The IUPAC name of N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 3285353) is N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1C(CO)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The InChIKey is ZRMDDRVRTBFPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4S/c1-3-10-30-21(19(12-31)27-22(33)14-4-7-16(34-2)8-5-14)28-29-23(30)35-13-20(32)26-18-11-15(24)6-9-17(18)25/h3-9,11,19,31H,1,10,12-13H2,2H3,(H,26,32)(H,27,33).

What are the key properties of N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 536.44 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 3285353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).