2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H17BrClN9OS3 — CID 17074634

About 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17074634) has the molecular formula C20H17BrClN9OS3 and a molecular weight of 610.98 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17074634
• Molecular Formula: C20H17BrClN9OS3
• Molecular Weight: 610.98 g/mol
• Exact Mass: 608.96
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C20H17BrClN9OS3/c21-14-5-1-12(2-6-14)9-24-26-17-27-29-19(31(17)23)33-11-16(32)25-18-28-30-20(35-18)34-10-13-3-7-15(22)8-4-13/h1-9H,10-11,23H2,(H,26,27)(H,25,28,32)/b24-9+
• InChIKey: IBIMMXGQYNFNJY-PGGKNCGUSA-N
• XLogP: 4.73
• TPSA: 136.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.98
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17074634) is 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is IBIMMXGQYNFNJY-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H17BrClN9OS3/c21-14-5-1-12(2-6-14)9-24-26-17-27-29-19(31(17)23)33-11-16(32)25-18-28-30-20(35-18)34-10-13-3-7-15(22)8-4-13/h1-9H,10-11,23H2,(H,26,27)(H,25,28,32)/b24-9+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 610.98 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17074634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).