N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
C98H95F6N35S — CID 157325130
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2nc(C)cc(Nc3ccc(C)cc3)n2n1.Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1.Cc1cc(Nc2cc(F)c(C)c(F)c2)n2ncnc2n1.Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1.Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1.Cc1ccc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)cc1.Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIInChI=1S/2C15H17N5.C14H12F3N5.C14H11N5S.C14H15N5.C13H11F2N5.C13H12FN5/c1-9-5-10(2)7-13(6-9)18-14-8-11(3)16-15-17-12(4)19-20(14)15;1-4-13-18-15-16-11(3)9-14(20(15)19-13)17-12-7-5-10(2)6-8-12;1-8-3-5-10(6-4-8)19-11-7-9(2)18-13-20-12(14(15,16)17)21-22(11)13;1-9-6-13(19-14(17-9)15-8-16-19)18-11-2-3-12-10(7-11)4-5-20-12;1-9-4-6-12(7-5-9)17-13-8-10(2)15-14-16-11(3)18-19(13)14;1-7-3-12(20-13(18-7)16-6-17-20)19-9-4-10(14)8(2)11(15)5-9;1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h5-8,18H,1-4H3;5-9,17H,4H2,1-3H3;3-7,19H,1-2H3;2-8,18H,1H3;4-8,17H,1-3H3;3-6,19H,1-2H3;3-7,17H,1-2H3
InChIKeyBEPWXZXRIIOICX-UHFFFAOYSA-N
MW1909.14 g/mol
LogP21.22
Rot. Bonds15
About N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157325130) has the molecular formula C98H95F6N35S and a molecular weight of 1909.14 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
|---|---|
| PubChem CID | 157325130 |
| Molecular Formula | C98H95F6N35S |
| Molecular Weight | 1909.14 g/mol |
| Exact Mass | 1907.81 |
| IUPAC Name | N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| SMILES | CCc1nc2nc(C)cc(Nc3ccc(C)cc3)n2n1.Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1.Cc1cc(Nc2cc(F)c(C)c(F)c2)n2ncnc2n1.Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1.Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1.Cc1ccc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)cc1.Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1 |
| InChI | InChI=1S/2C15H17N5.C14H12F3N5.C14H11N5S.C14H15N5.C13H11F2N5.C13H12FN5/c1-9-5-10(2)7-13(6-9)18-14-8-11(3)16-15-17-12(4)19-20(14)15;1-4-13-18-15-16-11(3)9-14(20(15)19-13)17-12-7-5-10(2)6-8-12;1-8-3-5-10(6-4-8)19-11-7-9(2)18-13-20-12(14(15,16)17)21-22(11)13;1-9-6-13(19-14(17-9)15-8-16-19)18-11-2-3-12-10(7-11)4-5-20-12;1-9-4-6-12(7-5-9)17-13-8-10(2)15-14-16-11(3)18-19(13)14;1-7-3-12(20-13(18-7)16-6-17-20)19-9-4-10(14)8(2)11(15)5-9;1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h5-8,18H,1-4H3;5-9,17H,4H2,1-3H3;3-7,19H,1-2H3;2-8,18H,1H3;4-8,17H,1-3H3;3-6,19H,1-2H3;3-7,17H,1-2H3 |
| InChIKey | BEPWXZXRIIOICX-UHFFFAOYSA-N |
| XLogP | 21.22 |
| TPSA | 385.77 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1909.14 |
| LogP ≤ 5 | 21.22 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 157325130) is N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1nc2nc(C)cc(Nc3ccc(C)cc3)n2n1.Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1.Cc1cc(Nc2cc(F)c(C)c(F)c2)n2ncnc2n1.Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1.Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1.Cc1ccc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)cc1.Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BEPWXZXRIIOICX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H17N5.C14H12F3N5.C14H11N5S.C14H15N5.C13H11F2N5.C13H12FN5/c1-9-5-10(2)7-13(6-9)18-14-8-11(3)16-15-17-12(4)19-20(14)15;1-4-13-18-15-16-11(3)9-14(20(15)19-13)17-12-7-5-10(2)6-8-12;1-8-3-5-10(6-4-8)19-11-7-9(2)18-13-20-12(14(15,16)17)21-22(11)13;1-9-6-13(19-14(17-9)15-8-16-19)18-11-2-3-12-10(7-11)4-5-20-12;1-9-4-6-12(7-5-9)17-13-8-10(2)15-14-16-11(3)18-19(13)14;1-7-3-12(20-13(18-7)16-6-17-20)19-9-4-10(14)8(2)11(15)5-9;1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h5-8,18H,1-4H3;5-9,17H,4H2,1-3H3;3-7,19H,1-2H3;2-8,18H,1H3;4-8,17H,1-3H3;3-6,19H,1-2H3;3-7,17H,1-2H3.
What are the key properties of N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1909.14 g/mol, XLogP of 21.22, 15 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157325130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157325130 — identifiers, structure, computed properties (public domain)
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