4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

C25H22ClN5O2S — CID 4237084

About 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 4237084) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• PubChem CID: 4237084
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• SMILES: CC(=NNC(=O)CSc1n[nH]c(-c2ccc(C)cc2)[n+]1-c1ccc(Cl)cc1)c1ccc([O-])cc1
• InChI: InChI=1S/C25H22ClN5O2S/c1-16-3-5-19(6-4-16)24-29-30-25(31(24)21-11-9-20(26)10-12-21)34-15-23(33)28-27-17(2)18-7-13-22(32)14-8-18/h3-14H,15H2,1-2H3,(H2,27,28,32,33)
• InChIKey: COQDUADQLUVNQW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The IUPAC name of 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 4237084) is 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

What is the SMILES notation for 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The canonical SMILES for 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is CC(=NNC(=O)CSc1n[nH]c(-c2ccc(C)cc2)[n+]1-c1ccc(Cl)cc1)c1ccc([O-])cc1.

What is the InChIKey of 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The InChIKey is COQDUADQLUVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-3-5-19(6-4-16)24-29-30-25(31(24)21-11-9-20(26)10-12-21)34-15-23(33)28-27-17(2)18-7-13-22(32)14-8-18/h3-14H,15H2,1-2H3,(H2,27,28,32,33).

What are the key properties of 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 492.00 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 4237084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).