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

C25H22ClN5O3S — CID 6277921

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

4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 6277921) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• PubChem CID: 6277921
• Molecular Formula: C25H22ClN5O3S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.11
• IUPAC Name: 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• SMILES: COc1ccc(-c2[nH]nc(SCC(=O)N/N=C(/C)c3ccc([O-])cc3)[n+]2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H22ClN5O3S/c1-16(17-3-11-21(32)12-4-17)27-28-23(33)15-35-25-30-29-24(18-5-13-22(34-2)14-6-18)31(25)20-9-7-19(26)8-10-20/h3-14H,15H2,1-2H3,(H2,27,28,32,33)
• InChIKey: RKXZTYPZPWDNIV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 6277921) is 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

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

The canonical SMILES for 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is COc1ccc(-c2[nH]nc(SCC(=O)N/N=C(/C)c3ccc([O-])cc3)[n+]2-c2ccc(Cl)cc2)cc1.

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

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

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

4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 508.00 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 6277921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).