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

C93H81BrCl2FN25O5S2 — CID 157254440

IUPAC5-(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
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.O=c1cc(CNc2ccc(Br)cc2)nc2nc(-c3cccs3)[nH]n12.O=c1cc(CNc2ccccc2F)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C22H22ClN5O.C20H18ClN5O.C19H17N5O.C16H12BrN5OS.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;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;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-10-3-5-11(6-4-10)18-9-12-8-14(23)22-16(19-12)20-15(21-22)13-2-1-7-24-13;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);2-11H,12-13H2,1H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);2*1-8,18H,9H2,(H,19,20,21)
InChIKeyAWSKXGSZUGGYIW-UHFFFAOYSA-N
MW1862.78 g/mol
LogP17.44
Rot. Bonds21

About 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

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 (PubChem CID 157254440) has the molecular formula C93H81BrCl2FN25O5S2 and a molecular weight of 1862.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID157254440
Molecular FormulaC93H81BrCl2FN25O5S2
Molecular Weight1862.78 g/mol
Exact Mass1859.48
IUPAC Name5-(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
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.O=c1cc(CNc2ccc(Br)cc2)nc2nc(-c3cccs3)[nH]n12.O=c1cc(CNc2ccccc2F)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C22H22ClN5O.C20H18ClN5O.C19H17N5O.C16H12BrN5OS.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;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;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-10-3-5-11(6-4-10)18-9-12-8-14(23)22-16(19-12)20-15(21-22)13-2-1-7-24-13;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);2-11H,12-13H2,1H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);2*1-8,18H,9H2,(H,19,20,21)
InChIKeyAWSKXGSZUGGYIW-UHFFFAOYSA-N
XLogP17.44
TPSA366.61 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001862.78
LogP ≤ 517.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 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 with MolForge

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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(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.O=c1cc(CNc2ccc(Br)cc2)nc2nc(-c3cccs3)[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(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?
The InChIKey is AWSKXGSZUGGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C20H18ClN5O.C19H17N5O.C16H12BrN5OS.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;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;1-13-6-5-7-14(10-13)18-22-19-21-16(11-17(25)24(19)23-18)12-20-15-8-3-2-4-9-15;17-10-3-5-11(6-4-10)18-9-12-8-14(23)22-16(19-12)20-15(21-22)13-2-1-7-24-13;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);2-11H,12-13H2,1H3,(H,22,23,24);2-11,20H,12H2,1H3,(H,21,22,23);2*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(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?
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 has a molecular weight of 1862.78 g/mol, XLogP of 17.44, 21 rotatable bonds, 9 hydrogen bond donors, and 27 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(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 is sourced from PubChem (CID 157254440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).