N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

C36H31BrClN5OS2 — CID 3993000

About N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3993000) has the molecular formula C36H31BrClN5OS2 and a molecular weight of 729.17 g/mol. Its IUPAC name is N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 3993000
• Molecular Formula: C36H31BrClN5OS2
• Molecular Weight: 729.17 g/mol
• Exact Mass: 727.08
• IUPAC Name: N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)n2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C36H31BrClN5OS2/c1-36(2,3)27-13-9-26(10-14-27)33-40-41-35(43(33)30-19-15-28(37)16-20-30)46-23-32(44)42(21-24-7-5-4-6-8-24)34-39-31(22-45-34)25-11-17-29(38)18-12-25/h4-20,22H,21,23H2,1-3H3
• InChIKey: DUWQUJMDONJRKC-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.17
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 3993000) is N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)n2-c2ccc(Br)cc2)cc1.

What is the InChIKey of N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is DUWQUJMDONJRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BrClN5OS2/c1-36(2,3)27-13-9-26(10-14-27)33-40-41-35(43(33)30-19-15-28(37)16-20-30)46-23-32(44)42(21-24-7-5-4-6-8-24)34-39-31(22-45-34)25-11-17-29(38)18-12-25/h4-20,22H,21,23H2,1-3H3.

What are the key properties of N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?

N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 729.17 g/mol, XLogP of 10.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3993000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).