N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C31H27BrN4O4S — CID 23935348

About N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23935348) has the molecular formula C31H27BrN4O4S and a molecular weight of 631.55 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 23935348
• Molecular Formula: C31H27BrN4O4S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.09
• IUPAC Name: N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC
• InChI: InChI=1S/C31H27BrN4O4S/c1-38-27-17-8-21(18-28(27)39-2)19-29-34-35-31(41-20-30(37)33-23-11-9-22(32)10-12-23)36(29)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18H,19-20H2,1-2H3,(H,33,37)
• InChIKey: SZXMSEYYBADSCQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23935348) is N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC.

What is the InChIKey of N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SZXMSEYYBADSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN4O4S/c1-38-27-17-8-21(18-28(27)39-2)19-29-34-35-31(41-20-30(37)33-23-11-9-22(32)10-12-23)36(29)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18H,19-20H2,1-2H3,(H,33,37).

What are the key properties of N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 631.55 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).