2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C25H23ClN5O3S+ — CID 5212965

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 5212965) has the molecular formula C25H23ClN5O3S+ and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 5212965
• Molecular Formula: C25H23ClN5O3S+
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C25H22ClN5O3S/c1-16-3-6-18(7-4-16)24-29-30-25(31(24)20-10-8-19(26)9-11-20)35-15-23(33)28-27-14-17-5-12-21(32)22(13-17)34-2/h3-14H,15H2,1-2H3,(H2,27,28,32,33)/p+1
• InChIKey: HGFCEIDFLDVMKD-UHFFFAOYSA-O
• XLogP: 4.27
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 5212965) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(Cl)cc2)ccc1O.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is HGFCEIDFLDVMKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22ClN5O3S/c1-16-3-6-18(7-4-16)24-29-30-25(31(24)20-10-8-19(26)9-11-20)35-15-23(33)28-27-14-17-5-12-21(32)22(13-17)34-2/h3-14H,15H2,1-2H3,(H2,27,28,32,33)/p+1.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 509.01 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).