2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol

C17H14Cl2N4O2S — CID 136874255

About 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol

2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 136874255) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
• PubChem CID: 136874255
• Molecular Formula: C17H14Cl2N4O2S
• Molecular Weight: 409.30 g/mol
• Exact Mass: 408.02
• IUPAC Name: 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
• SMILES: CSc1nnc(COc2ccccc2)n1/N=C\c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C17H14Cl2N4O2S/c1-26-17-22-21-15(10-25-12-5-3-2-4-6-12)23(17)20-9-11-7-13(18)16(24)14(19)8-11/h2-9,24H,10H2,1H3/b20-9-
• InChIKey: SJSFJIYPXBIHHS-UKWGHVSLSA-N
• XLogP: 4.47
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.30
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol?

The IUPAC name of 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 136874255) is 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol.

What is the SMILES notation for 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol?

The canonical SMILES for 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol is CSc1nnc(COc2ccccc2)n1/N=C\c1cc(Cl)c(O)c(Cl)c1.

What is the InChIKey of 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol?

The InChIKey is SJSFJIYPXBIHHS-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-26-17-22-21-15(10-25-12-5-3-2-4-6-12)23(17)20-9-11-7-13(18)16(24)14(19)8-11/h2-9,24H,10H2,1H3/b20-9-.

What are the key properties of 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol?

2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 409.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 136874255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).