N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C32H26BrN5O2S — CID 3953735

About N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 3953735) has the molecular formula C32H26BrN5O2S and a molecular weight of 624.56 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 3953735
• Molecular Formula: C32H26BrN5O2S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.10
• IUPAC Name: N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: Cn1c(SCc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)nnc1-c1ccc(NC(=O)C=Cc2ccccc2)cc1
• InChI: InChI=1S/C32H26BrN5O2S/c1-38-30(24-12-16-27(17-13-24)34-29(39)20-9-22-5-3-2-4-6-22)36-37-32(38)41-21-23-7-10-25(11-8-23)31(40)35-28-18-14-26(33)15-19-28/h2-20H,21H2,1H3,(H,34,39)(H,35,40)
• InChIKey: YLOQUUYXWUJSCJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 3953735) is N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cn1c(SCc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)nnc1-c1ccc(NC(=O)C=Cc2ccccc2)cc1.

What is the InChIKey of N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is YLOQUUYXWUJSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN5O2S/c1-38-30(24-12-16-27(17-13-24)34-29(39)20-9-22-5-3-2-4-6-22)36-37-32(38)41-21-23-7-10-25(11-8-23)31(40)35-28-18-14-26(33)15-19-28/h2-20H,21H2,1H3,(H,34,39)(H,35,40).

What are the key properties of N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 624.56 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 3953735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).