2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine

C39H40ClN11S2 — CID 157168056

About 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine

2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 157168056) has the molecular formula C39H40ClN11S2 and a molecular weight of 762.41 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 157168056
• Molecular Formula: C39H40ClN11S2
• Molecular Weight: 762.41 g/mol
• Exact Mass: 761.26
• IUPAC Name: 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: C.Cn1cc(-c2ccccc2)nc1CCl.Cn1cc(-c2ccccc2)nc1CSc1nc2ccccn2n1.[H]/N=c1\ccccn1CC(=S)n1ccnc1
• InChI: InChI=1S/C17H15N5S.C11H11ClN2.C10H10N4S.CH4/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17;1-14-8-10(13-11(14)7-12)9-5-3-2-4-6-9;11-9-3-1-2-5-13(9)7-10(15)14-6-4-12-8-14;/h2-11H,12H2,1H3;2-6,8H,7H2,1H3;1-6,8,11H,7H2;1H4/b;;11-9+
• InChIKey: ANDLENWVFUCCNL-YVCGJVPJSA-N
• XLogP: 7.92
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.41
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 157168056) is 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine is C.Cn1cc(-c2ccccc2)nc1CCl.Cn1cc(-c2ccccc2)nc1CSc1nc2ccccn2n1.[H]/N=c1\ccccn1CC(=S)n1ccnc1.

What is the InChIKey of 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is ANDLENWVFUCCNL-YVCGJVPJSA-N. The full InChI is InChI=1S/C17H15N5S.C11H11ClN2.C10H10N4S.CH4/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17;1-14-8-10(13-11(14)7-12)9-5-3-2-4-6-9;11-9-3-1-2-5-13(9)7-10(15)14-6-4-12-8-14;/h2-11H,12H2,1H3;2-6,8H,7H2,1H3;1-6,8,11H,7H2;1H4/b;;11-9+;.

What are the key properties of 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine?

2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 762.41 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-1-methyl-4-phenylimidazole;1-imidazol-1-yl-2-(2-imino-1-pyridinyl)ethanethione;methane;2-[(1-methyl-4-phenylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 157168056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).