N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide

C25H27BrClN5O2S — CID 21379112

About N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide

N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (PubChem CID 21379112) has the molecular formula C25H27BrClN5O2S and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• PubChem CID: 21379112
• Molecular Formula: C25H27BrClN5O2S
• Molecular Weight: 576.95 g/mol
• Exact Mass: 575.08
• IUPAC Name: N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C25H27BrClN5O2S/c1-5-12-32-23(22(15(2)3)29-24(34)18-8-6-7-9-19(18)27)30-31-25(32)35-14-21(33)28-20-11-10-17(26)13-16(20)4/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34)
• InChIKey: PDVCCLGIFBRZPT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

The IUPAC name of N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (CID 21379112) is N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

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

The canonical SMILES for N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.

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

The InChIKey is PDVCCLGIFBRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN5O2S/c1-5-12-32-23(22(15(2)3)29-24(34)18-8-6-7-9-19(18)27)30-31-25(32)35-14-21(33)28-20-11-10-17(26)13-16(20)4/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34).

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

N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide has a molecular weight of 576.95 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 21379112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).