5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C118H109Cl2FN30O7S — CID 161415786

IUPAC5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(-c2nc3nc(CNc4cccc(Cl)c4)cc(=O)n3[nH]2)cc1.CN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)nc2n1.Cc1cccc(-c2nc3nc(CNc4ccccc4)cc(=O)n3[nH]2)c1.Cc1cccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)c1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.O=c1cc(CNc2ccccc2F)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C22H22ClN5O.C21H21N5O2.C20H18ClN5O.C20H19N5O.C19H17N5O.C16H12FN5OS/c1-22(2,3)15-9-7-14(8-10-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-6-4-5-16(23)11-17;27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17;1-25(12-14-5-3-2-4-6-14)13-17-11-18(27)26-20(22-17)23-19(24-26)15-7-9-16(21)10-8-15;1-13-6-5-8-15(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-17-9-4-3-7-14(17)2;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-11-4-1-2-5-12(11)18-9-10-8-14(23)22-16(19-10)20-15(21-22)13-6-3-7-24-13/h4-12,24H,13H2,1-3H3,(H,25,26,27);1-10,13,27H,11-12,14-15H2,(H,22,23,24);2-11H,12-13H2,1H3,(H,22,23,24);3-11,21H,12H2,1-2H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);1-8,18H,9H2,(H,19,20,21)
InChIKeyVWBKBWISFKDLIL-UHFFFAOYSA-N
MW2181.34 g/mol
LogP19.31
Rot. Bonds28

About 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 161415786) has the molecular formula C118H109Cl2FN30O7S and a molecular weight of 2181.34 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID161415786
Molecular FormulaC118H109Cl2FN30O7S
Molecular Weight2181.34 g/mol
Exact Mass2178.82
IUPAC Name5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(-c2nc3nc(CNc4cccc(Cl)c4)cc(=O)n3[nH]2)cc1.CN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)nc2n1.Cc1cccc(-c2nc3nc(CNc4ccccc4)cc(=O)n3[nH]2)c1.Cc1cccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)c1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.O=c1cc(CNc2ccccc2F)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C22H22ClN5O.C21H21N5O2.C20H18ClN5O.C20H19N5O.C19H17N5O.C16H12FN5OS/c1-22(2,3)15-9-7-14(8-10-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-6-4-5-16(23)11-17;27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17;1-25(12-14-5-3-2-4-6-14)13-17-11-18(27)26-20(22-17)23-19(24-26)15-7-9-16(21)10-8-15;1-13-6-5-8-15(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-17-9-4-3-7-14(17)2;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-11-4-1-2-5-12(11)18-9-10-8-14(23)22-16(19-10)20-15(21-22)13-6-3-7-24-13/h4-12,24H,13H2,1-3H3,(H,25,26,27);1-10,13,27H,11-12,14-15H2,(H,22,23,24);2-11H,12-13H2,1H3,(H,22,23,24);3-11,21H,12H2,1-2H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);1-8,18H,9H2,(H,19,20,21)
InChIKeyVWBKBWISFKDLIL-UHFFFAOYSA-N
XLogP19.31
TPSA453.13 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.34
LogP ≤ 519.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Analyze 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

5-[(5-chloro-2-methylanilino)methyl]-2-(3,4-dimethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-chloro-4-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 158937981
5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 159228859
5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-bromoanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157254440
2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-chlorophenyl)-5-[(4-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(3,4-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(naphthalen-2-ylamino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157447622
5-[(3-chloroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-chlorophenyl)-5-[(2-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,3-dimethylanilino)methyl]-2-(3,4-dimethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157517878
5-[(3-chloroanilino)methyl]-2-(3,4-dimethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-chlorophenyl)-5-[(2-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-chlorophenyl)-5-[(4-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(3,4-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(naphthalen-2-ylamino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157711683
5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 158707862
5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 159028311
5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 159389434

Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 161415786) is 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1ccc(-c2nc3nc(CNc4cccc(Cl)c4)cc(=O)n3[nH]2)cc1.CN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)nc2n1.Cc1cccc(-c2nc3nc(CNc4ccccc4)cc(=O)n3[nH]2)c1.Cc1cccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)c1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.O=c1cc(CNc2ccccc2F)nc2nc(-c3cccs3)[nH]n12.
What is the InChIKey of 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VWBKBWISFKDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C21H21N5O2.C20H18ClN5O.C20H19N5O.C19H17N5O.C16H12FN5OS/c1-22(2,3)15-9-7-14(8-10-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-6-4-5-16(23)11-17;27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17;1-25(12-14-5-3-2-4-6-14)13-17-11-18(27)26-20(22-17)23-19(24-26)15-7-9-16(21)10-8-15;1-13-6-5-8-15(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-17-9-4-3-7-14(17)2;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-11-4-1-2-5-12(11)18-9-10-8-14(23)22-16(19-10)20-15(21-22)13-6-3-7-24-13/h4-12,24H,13H2,1-3H3,(H,25,26,27);1-10,13,27H,11-12,14-15H2,(H,22,23,24);2-11H,12-13H2,1H3,(H,22,23,24);3-11,21H,12H2,1-2H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);1-8,18H,9H2,(H,19,20,21).
What are the key properties of 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 2181.34 g/mol, XLogP of 19.31, 28 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[[benzyl(methyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-(4-tert-butylphenyl)-5-[(3-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 161415786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).