N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone

C98H127ClN34O9 — CID 160754015

About N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone

N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 160754015) has the molecular formula C98H127ClN34O9 and a molecular weight of 1960.78 g/mol. Its IUPAC name is N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 160754015
• Molecular Formula: C98H127ClN34O9
• Molecular Weight: 1960.78 g/mol
• Exact Mass: 1959.02
• IUPAC Name: N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: C.C.C.C.C.C.C=C(N(C)C)N1C=NC2C(=O)N(C(=O)N(C)C)C=NC21.CN(C)C(=O)n1cnc(-c2ccccc2)n1.CN(C)C(=O)n1cnc2cncnc21.CN(C)C(=O)n1cnc2nc(OCc3ccccc3)ncc21.CN(C)C(=O)n1cnc2ncncc21.CN(CCCCCl)C(=O)n1cnc(-c2ccccc2)n1.O=C(N1CCN(Cc2ccc3ccccc3n2)CC1)n1cnc(-c2ccccc2)c1
• InChI: InChI=1S/C24H23N5O.C15H15N5O2.C14H17ClN4O.C12H18N6O2.C11H12N4O.2C8H9N5O.6CH4/c30-24(29-17-23(25-18-29)19-6-2-1-3-7-19)28-14-12-27(13-15-28)16-21-11-10-20-8-4-5-9-22(20)26-21;1-19(2)15(21)20-10-17-13-12(20)8-16-14(18-13)22-9-11-6-4-3-5-7-11;1-18(10-6-5-9-15)14(20)19-11-16-13(17-19)12-7-3-2-4-8-12;1-8(15(2)3)17-6-13-9-10(17)14-7-18(11(9)19)12(20)16(4)5;1-14(2)11(16)15-8-12-10(13-15)9-6-4-3-5-7-9;1-12(2)8(14)13-5-11-7-6(13)3-9-4-10-7;1-12(2)8(14)13-5-11-6-3-9-4-10-7(6)13;;;;;;/h1-11,17-18H,12-16H2;3-8,10H,9H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3;6-7,9-10H,1H2,2-5H3;3-8H,1-2H3;2*3-5H,1-2H3;6*1H4
• InChIKey: RXEPBEVBAXFEKW-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 429.08 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 14
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.78
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone (CID 160754015) is N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone is C.C.C.C.C.C.C=C(N(C)C)N1C=NC2C(=O)N(C(=O)N(C)C)C=NC21.CN(C)C(=O)n1cnc(-c2ccccc2)n1.CN(C)C(=O)n1cnc2cncnc21.CN(C)C(=O)n1cnc2nc(OCc3ccccc3)ncc21.CN(C)C(=O)n1cnc2ncncc21.CN(CCCCCl)C(=O)n1cnc(-c2ccccc2)n1.O=C(N1CCN(Cc2ccc3ccccc3n2)CC1)n1cnc(-c2ccccc2)c1.

What is the InChIKey of N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is RXEPBEVBAXFEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.C15H15N5O2.C14H17ClN4O.C12H18N6O2.C11H12N4O.2C8H9N5O.6CH4/c30-24(29-17-23(25-18-29)19-6-2-1-3-7-19)28-14-12-27(13-15-28)16-21-11-10-20-8-4-5-9-22(20)26-21;1-19(2)15(21)20-10-17-13-12(20)8-16-14(18-13)22-9-11-6-4-3-5-7-11;1-18(10-6-5-9-15)14(20)19-11-16-13(17-19)12-7-3-2-4-8-12;1-8(15(2)3)17-6-13-9-10(17)14-7-18(11(9)19)12(20)16(4)5;1-14(2)11(16)15-8-12-10(13-15)9-6-4-3-5-7-9;1-12(2)8(14)13-5-11-7-6(13)3-9-4-10-7;1-12(2)8(14)13-5-11-6-3-9-4-10-7(6)13;;;;;;/h1-11,17-18H,12-16H2;3-8,10H,9H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3;6-7,9-10H,1H2,2-5H3;3-8H,1-2H3;2*3-5H,1-2H3;6*1H4.

What are the key properties of N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone?

N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 1960.78 g/mol, XLogP of 14.30, 14 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorobutyl)-N-methyl-3-phenyl-1,2,4-triazole-1-carboxamide;9-[1-(dimethylamino)ethenyl]-N,N-dimethyl-6-oxo-4,5-dihydropurine-1-carboxamide;N,N-dimethyl-2-phenylmethoxypurine-7-carboxamide;N,N-dimethyl-3-phenyl-1,2,4-triazole-1-carboxamide;N,N-dimethylpurine-7-carboxamide;N,N-dimethylpurine-9-carboxamide;methane;(4-phenylimidazol-1-yl)-[4-(quinolin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 160754015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).