(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid

C28H21N5O4S — CID 126199486

About (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid

(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 126199486) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
• PubChem CID: 126199486
• Molecular Formula: C28H21N5O4S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.13
• IUPAC Name: (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
• SMILES: Cc1nc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)O)n[nH]1
• InChI: InChI=1S/C28H21N5O4S/c1-18-29-28(31-30-18)38-25(27(34)35)17-21-16-24(19-8-4-2-5-9-19)32(26(21)20-10-6-3-7-11-20)22-12-14-23(15-13-22)33(36)37/h2-17H,1H3,(H,34,35)(H,29,30,31)/b25-17-
• InChIKey: IDMSLRVPQHKYGH-UQQQWYQISA-N
• XLogP: 6.36
• TPSA: 126.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?

The IUPAC name of (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid (CID 126199486) is (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid is Cc1nc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)O)n[nH]1.

What is the InChIKey of (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?

The InChIKey is IDMSLRVPQHKYGH-UQQQWYQISA-N. The full InChI is InChI=1S/C28H21N5O4S/c1-18-29-28(31-30-18)38-25(27(34)35)17-21-16-24(19-8-4-2-5-9-19)32(26(21)20-10-6-3-7-11-20)22-12-14-23(15-13-22)33(36)37/h2-17H,1H3,(H,34,35)(H,29,30,31)/b25-17-.

What are the key properties of (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?

(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 523.57 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 126199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).