2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C25H27Cl2N5O3S — CID 21379084

About 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 21379084) has the molecular formula C25H27Cl2N5O3S and a molecular weight of 548.50 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 21379084
• Molecular Formula: C25H27Cl2N5O3S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C25H27Cl2N5O3S/c1-5-12-32-23(22(15(2)3)29-24(34)17-8-6-7-9-18(17)27)30-31-25(32)36-14-21(33)28-19-13-16(26)10-11-20(19)35-4/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34)
• InChIKey: JASNJJNMBQOIJN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 21379084) is 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is JASNJJNMBQOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3S/c1-5-12-32-23(22(15(2)3)29-24(34)17-8-6-7-9-18(17)27)30-31-25(32)36-14-21(33)28-19-13-16(26)10-11-20(19)35-4/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34).

What are the key properties of 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 548.50 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 21379084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).