1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone

C87H79F3N9O8S-3 — CID 158915645

About 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone

1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone (PubChem CID 158915645) has the molecular formula C87H79F3N9O8S-3 and a molecular weight of 1467.70 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone.

Molecular Properties

• Compound Name: 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone
• PubChem CID: 158915645
• Molecular Formula: C87H79F3N9O8S-3
• Molecular Weight: 1467.70 g/mol
• Exact Mass: 1466.57
• IUPAC Name: 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone
• SMILES: C=C(/C=C1\[N-]C=CN1C)C(F)(F)F.CC(=O)/C(=C(/C)[O-])c1ccccc1.CC(=O)/C=C(/C)[O-].CC(=O)c1cnccn1.Cc1ccccc1-c1nc2ccccc2o1.Cc1ccccc1-c1nc2ccccc2s1.Cc1ccccc1-n1nc2ccccc2[n+]1C.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12O2.C14H14N3.C14H11NO.C14H11NS.C11H12O2.C8H8F3N2.C6H6N2O.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-11-7-3-5-9-13(11)17-15-12-8-4-6-10-14(12)16(17)2;2*1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-6(8(9,10)11)5-7-12-3-4-13(7)2;1-5(9)6-4-7-2-3-8-6;1-4(6)3-5(2)7/h1-11,16H;3-10H,1-2H3;2*2-9H,1H3;3-7,12H,1-2H3;3-5H,1H2,2H3;2-4H,1H3;3,6H,1-2H3/q;+1;;;;-1;;/p-3/b14-11-;;;;11-8+;7-5+;;4-3-
• InChIKey: WSBGJLINXQSYJP-DXZPODRYSA-K
• XLogP: 17.13
• TPSA: 241.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.70
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone?

The IUPAC name of 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone (CID 158915645) is 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone.

What is the SMILES notation for 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone?

The canonical SMILES for 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone is C=C(/C=C1\[N-]C=CN1C)C(F)(F)F.CC(=O)/C(=C(/C)[O-])c1ccccc1.CC(=O)/C=C(/C)[O-].CC(=O)c1cnccn1.Cc1ccccc1-c1nc2ccccc2o1.Cc1ccccc1-c1nc2ccccc2s1.Cc1ccccc1-n1nc2ccccc2[n+]1C.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.

What is the InChIKey of 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone?

The InChIKey is WSBGJLINXQSYJP-DXZPODRYSA-K. The full InChI is InChI=1S/C15H12O2.C14H14N3.C14H11NO.C14H11NS.C11H12O2.C8H8F3N2.C6H6N2O.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-11-7-3-5-9-13(11)17-15-12-8-4-6-10-14(12)16(17)2;2*1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-6(8(9,10)11)5-7-12-3-4-13(7)2;1-5(9)6-4-7-2-3-8-6;1-4(6)3-5(2)7/h1-11,16H;3-10H,1-2H3;2*2-9H,1H3;3-7,12H,1-2H3;3-5H,1H2,2H3;2-4H,1H3;3,6H,1-2H3/q;+1;;;;-1;;/p-3/b14-11-;;;;11-8+;7-5+;;4-3-.

What are the key properties of 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone?

1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone has a molecular weight of 1467.70 g/mol, XLogP of 17.13, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone is sourced from PubChem (CID 158915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).