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

C104H89ClF3N25O5S — CID 157447622

IUPAC2-(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
SMILESCc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1C.Cc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C.O=c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C24H27N5O.C22H16FN5O.C20H18FN5O.C20H15N5OS.C18H13ClFN5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5;23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18;1-12-3-4-14(9-13(12)2)19-24-20-23-17(10-18(27)26(20)25-19)11-22-16-7-5-15(21)6-8-16;26-18-11-16(12-21-15-8-7-13-4-1-2-5-14(13)10-15)22-20-23-19(24-25(18)20)17-6-3-9-27-17;19-12-3-1-11(2-4-12)17-23-18-22-15(9-16(26)25(18)24-17)10-21-14-7-5-13(20)6-8-14/h6-13,25H,14H2,1-5H3,(H,26,27,28);1-12,24H,13H2,(H,25,26,27);3-10,22H,11H2,1-2H3,(H,23,24,25);1-11,21H,12H2,(H,22,23,24);1-9,21H,10H2,(H,22,23,24)
InChIKeyBSKKDPLDJVEKDU-UHFFFAOYSA-N
MW1893.54 g/mol
LogP19.45
Rot. Bonds20

About 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

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 (PubChem CID 157447622) has the molecular formula C104H89ClF3N25O5S and a molecular weight of 1893.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157447622
Molecular FormulaC104H89ClF3N25O5S
Molecular Weight1893.54 g/mol
Exact Mass1891.68
IUPAC Name2-(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
SMILESCc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1C.Cc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C.O=c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3cccs3)[nH]n12
InChIInChI=1S/C24H27N5O.C22H16FN5O.C20H18FN5O.C20H15N5OS.C18H13ClFN5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5;23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18;1-12-3-4-14(9-13(12)2)19-24-20-23-17(10-18(27)26(20)25-19)11-22-16-7-5-15(21)6-8-16;26-18-11-16(12-21-15-8-7-13-4-1-2-5-14(13)10-15)22-20-23-19(24-25(18)20)17-6-3-9-27-17;19-12-3-1-11(2-4-12)17-23-18-22-15(9-16(26)25(18)24-17)10-21-14-7-5-13(20)6-8-14/h6-13,25H,14H2,1-5H3,(H,26,27,28);1-12,24H,13H2,(H,25,26,27);3-10,22H,11H2,1-2H3,(H,23,24,25);1-11,21H,12H2,(H,22,23,24);1-9,21H,10H2,(H,22,23,24)
InChIKeyBSKKDPLDJVEKDU-UHFFFAOYSA-N
XLogP19.45
TPSA375.40 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001893.54
LogP ≤ 519.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1C.Cc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C.O=c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12.O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3cccs3)[nH]n12.
What is the InChIKey of 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?
The InChIKey is BSKKDPLDJVEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.C22H16FN5O.C20H18FN5O.C20H15N5OS.C18H13ClFN5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5;23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18;1-12-3-4-14(9-13(12)2)19-24-20-23-17(10-18(27)26(20)25-19)11-22-16-7-5-15(21)6-8-16;26-18-11-16(12-21-15-8-7-13-4-1-2-5-14(13)10-15)22-20-23-19(24-25(18)20)17-6-3-9-27-17;19-12-3-1-11(2-4-12)17-23-18-22-15(9-16(26)25(18)24-17)10-21-14-7-5-13(20)6-8-14/h6-13,25H,14H2,1-5H3,(H,26,27,28);1-12,24H,13H2,(H,25,26,27);3-10,22H,11H2,1-2H3,(H,23,24,25);1-11,21H,12H2,(H,22,23,24);1-9,21H,10H2,(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 1893.54 g/mol, XLogP of 19.45, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157447622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).