1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea

C72H86ClF4N27O5 — CID 159893250

IUPAC1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea
SMILESCCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(Cl)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(F)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C(F)(F)F)nnc12.CCOC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C)nnc12
InChIInChI=1S/C18H22ClN7O.C18H20F3N7O.C18H22FN7O.C18H22N6O2/c1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-4-22-17(29)23-13-10-14(27(3)11(2)12-8-6-5-7-9-12)26-28-15(13)24-25-16(28)18(19,20)21;1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-5-26-18(25)19-15-11-16(22-24-13(3)20-21-17(15)24)23(4)12(2)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3,(H2,20,21,27);5-11H,4H2,1-3H3,(H2,22,23,29);6-11H,5H2,1-4H3,(H2,20,21,27);6-12H,5H2,1-4H3,(H,19,25)/t3*11-;12-/m0000/s1
InChIKeyNVAHQNMUEXNUHT-DZTPBRKNSA-N
MW1521.11 g/mol
LogP13.02
Rot. Bonds20

About 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea

1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea (PubChem CID 159893250) has the molecular formula C72H86ClF4N27O5 and a molecular weight of 1521.11 g/mol. Its IUPAC name is 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea.

Molecular Properties

Compound Name1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea
PubChem CID159893250
Molecular FormulaC72H86ClF4N27O5
Molecular Weight1521.11 g/mol
Exact Mass1519.69
IUPAC Name1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea
SMILESCCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(Cl)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(F)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C(F)(F)F)nnc12.CCOC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C)nnc12
InChIInChI=1S/C18H22ClN7O.C18H20F3N7O.C18H22FN7O.C18H22N6O2/c1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-4-22-17(29)23-13-10-14(27(3)11(2)12-8-6-5-7-9-12)26-28-15(13)24-25-16(28)18(19,20)21;1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-5-26-18(25)19-15-11-16(22-24-13(3)20-21-17(15)24)23(4)12(2)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3,(H2,20,21,27);5-11H,4H2,1-3H3,(H2,22,23,29);6-11H,5H2,1-4H3,(H2,20,21,27);6-12H,5H2,1-4H3,(H,19,25)/t3*11-;12-/m0000/s1
InChIKeyNVAHQNMUEXNUHT-DZTPBRKNSA-N
XLogP13.02
TPSA347.00 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms109
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.11
LogP ≤ 513.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea?
The IUPAC name of 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea (CID 159893250) is 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea.
What is the SMILES notation for 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea?
The canonical SMILES for 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea is CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(Cl)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccc(F)cc2)nn2c(C)nnc12.CCNC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C(F)(F)F)nnc12.CCOC(=O)Nc1cc(N(C)[C@@H](C)c2ccccc2)nn2c(C)nnc12.
What is the InChIKey of 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea?
The InChIKey is NVAHQNMUEXNUHT-DZTPBRKNSA-N. The full InChI is InChI=1S/C18H22ClN7O.C18H20F3N7O.C18H22FN7O.C18H22N6O2/c1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-4-22-17(29)23-13-10-14(27(3)11(2)12-8-6-5-7-9-12)26-28-15(13)24-25-16(28)18(19,20)21;1-5-20-18(27)21-15-10-16(24-26-12(3)22-23-17(15)26)25(4)11(2)13-6-8-14(19)9-7-13;1-5-26-18(25)19-15-11-16(22-24-13(3)20-21-17(15)24)23(4)12(2)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3,(H2,20,21,27);5-11H,4H2,1-3H3,(H2,22,23,29);6-11H,5H2,1-4H3,(H2,20,21,27);6-12H,5H2,1-4H3,(H,19,25)/t3*11-;12-/m0000/s1.
What are the key properties of 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea?
1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea has a molecular weight of 1521.11 g/mol, XLogP of 13.02, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea is sourced from PubChem (CID 159893250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).