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

C78H69Cl2F3N20O4S — CID 158937981

IUPAC5-[(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
SMILESCCc1ccc(NCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1.Cc1ccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)cc1C.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1Cl.Cc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C21H20ClN5O.C20H16F3N5O.C20H19N5O.C17H14ClN5OS/c1-12-4-6-15(8-14(12)3)20-25-21-24-17(10-19(28)27(21)26-20)11-23-18-9-16(22)7-5-13(18)2;1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23;1-2-14-8-10-16(11-9-14)21-13-17-12-18(26)25-20(22-17)23-19(24-25)15-6-4-3-5-7-15;1-10-4-5-11(7-13(10)18)19-9-12-8-15(24)23-17(20-12)21-16(22-23)14-3-2-6-25-14/h4-10,23H,11H2,1-3H3,(H,24,25,26);2-10,24H,11H2,1H3,(H,25,26,27);3-12,21H,2,13H2,1H3,(H,22,23,24);2-8,19H,9H2,1H3,(H,20,21,22)
InChIKeyJJWSHLNZQZGBIC-UHFFFAOYSA-N
MW1510.51 g/mol
LogP15.28
Rot. Bonds17

About 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

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 (PubChem CID 158937981) has the molecular formula C78H69Cl2F3N20O4S and a molecular weight of 1510.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID158937981
Molecular FormulaC78H69Cl2F3N20O4S
Molecular Weight1510.51 g/mol
Exact Mass1508.49
IUPAC Name5-[(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
SMILESCCc1ccc(NCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1.Cc1ccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)cc1C.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1Cl.Cc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C21H20ClN5O.C20H16F3N5O.C20H19N5O.C17H14ClN5OS/c1-12-4-6-15(8-14(12)3)20-25-21-24-17(10-19(28)27(21)26-20)11-23-18-9-16(22)7-5-13(18)2;1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23;1-2-14-8-10-16(11-9-14)21-13-17-12-18(26)25-20(22-17)23-19(24-25)15-6-4-3-5-7-15;1-10-4-5-11(7-13(10)18)19-9-12-8-15(24)23-17(20-12)21-16(22-23)14-3-2-6-25-14/h4-10,23H,11H2,1-3H3,(H,24,25,26);2-10,24H,11H2,1H3,(H,25,26,27);3-12,21H,2,13H2,1H3,(H,22,23,24);2-8,19H,9H2,1H3,(H,20,21,22)
InChIKeyJJWSHLNZQZGBIC-UHFFFAOYSA-N
XLogP15.28
TPSA300.32 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001510.51
LogP ≤ 515.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1.Cc1ccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)cc1C.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1Cl.Cc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is JJWSHLNZQZGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.C20H16F3N5O.C20H19N5O.C17H14ClN5OS/c1-12-4-6-15(8-14(12)3)20-25-21-24-17(10-19(28)27(21)26-20)11-23-18-9-16(22)7-5-13(18)2;1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23;1-2-14-8-10-16(11-9-14)21-13-17-12-18(26)25-20(22-17)23-19(24-25)15-6-4-3-5-7-15;1-10-4-5-11(7-13(10)18)19-9-12-8-15(24)23-17(20-12)21-16(22-23)14-3-2-6-25-14/h4-10,23H,11H2,1-3H3,(H,24,25,26);2-10,24H,11H2,1H3,(H,25,26,27);3-12,21H,2,13H2,1H3,(H,22,23,24);2-8,19H,9H2,1H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 1510.51 g/mol, XLogP of 15.28, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158937981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).