3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one

C122H170F2N46O9 — CID 158216459

IUPAC3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one
SMILESCC(C)(C)C1N=NC2C(N)=CC=NN21.CC(C)(C)c1nnc2n1C=CCC2=O.CC(C)(C)n1cnc2c(N)cccc21.Cc1nc(N)c2ncn(C(C)(C)C)c2n1.Cc1nc2c(C(C)(C)C)cnn2c(=O)[nH]1.Cc1nc2c(c(F)cn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ccn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(nc(F)n2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C11H14FN3O.C11H15N3O.C11H15N3.C10H13FN4O.C10H15N5.5C10H14N4O.C10H13N3O.C9H15N5/c1-6-13-9-8(10(16)14-6)7(12)5-15(9)11(2,3)4;1-7-12-9-8(10(15)13-7)5-6-14(9)11(2,3)4;1-11(2,3)14-7-13-10-8(12)5-4-6-9(10)14;1-5-12-7-6(8(16)13-5)14-9(11)15(7)10(2,3)4;1-6-13-8(11)7-9(14-6)15(5-12-7)10(2,3)4;3*1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-6-12-8-7(10(2,3)4)5-11-14(8)9(15)13-6;1-6-12-8-7(9(15)13-6)5-11-14(8)10(2,3)4;1-10(2,3)9-12-11-8-7(14)5-4-6-13(8)9;1-9(2,3)8-13-12-7-6(10)4-5-11-14(7)8/h5H,1-4H3,(H,13,14,16);5-6H,1-4H3,(H,12,13,15);4-7H,12H2,1-3H3;1-4H3,(H,12,13,16);5H,1-4H3,(H2,11,13,14);5*5H,1-4H3,(H,12,13,15);4,6H,5H2,1-3H3;4-5,7-8H,10H2,1-3H3
InChIKeyGCSFBKKFMWUCGQ-UHFFFAOYSA-N
MW2463.01 g/mol
LogP17.57
Rot. Bonds

About 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one

3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one (PubChem CID 158216459) has the molecular formula C122H170F2N46O9 and a molecular weight of 2463.01 g/mol. Its IUPAC name is 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one.

Molecular Properties

Compound Name3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one
PubChem CID158216459
Molecular FormulaC122H170F2N46O9
Molecular Weight2463.01 g/mol
Exact Mass2461.42
IUPAC Name3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one
SMILESCC(C)(C)C1N=NC2C(N)=CC=NN21.CC(C)(C)c1nnc2n1C=CCC2=O.CC(C)(C)n1cnc2c(N)cccc21.Cc1nc(N)c2ncn(C(C)(C)C)c2n1.Cc1nc2c(C(C)(C)C)cnn2c(=O)[nH]1.Cc1nc2c(c(F)cn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ccn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(nc(F)n2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C11H14FN3O.C11H15N3O.C11H15N3.C10H13FN4O.C10H15N5.5C10H14N4O.C10H13N3O.C9H15N5/c1-6-13-9-8(10(16)14-6)7(12)5-15(9)11(2,3)4;1-7-12-9-8(10(15)13-7)5-6-14(9)11(2,3)4;1-11(2,3)14-7-13-10-8(12)5-4-6-9(10)14;1-5-12-7-6(8(16)13-5)14-9(11)15(7)10(2,3)4;1-6-13-8(11)7-9(14-6)15(5-12-7)10(2,3)4;3*1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-6-12-8-7(10(2,3)4)5-11-14(8)9(15)13-6;1-6-12-8-7(9(15)13-6)5-11-14(8)10(2,3)4;1-10(2,3)9-12-11-8-7(14)5-4-6-13(8)9;1-9(2,3)8-13-12-7-6(10)4-5-11-14(7)8/h5H,1-4H3,(H,13,14,16);5-6H,1-4H3,(H,12,13,15);4-7H,12H2,1-3H3;1-4H3,(H,12,13,16);5H,1-4H3,(H2,11,13,14);5*5H,1-4H3,(H,12,13,15);4,6H,5H2,1-3H3;4-5,7-8H,10H2,1-3H3
InChIKeyGCSFBKKFMWUCGQ-UHFFFAOYSA-N
XLogP17.57
TPSA709.84 Ų
H-Bond Donors11
H-Bond Acceptors47
Rotatable Bonds
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.01
LogP ≤ 517.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one?
The IUPAC name of 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one (CID 158216459) is 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one.
What is the SMILES notation for 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one?
The canonical SMILES for 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one is CC(C)(C)C1N=NC2C(N)=CC=NN21.CC(C)(C)c1nnc2n1C=CCC2=O.CC(C)(C)n1cnc2c(N)cccc21.Cc1nc(N)c2ncn(C(C)(C)C)c2n1.Cc1nc2c(C(C)(C)C)cnn2c(=O)[nH]1.Cc1nc2c(c(F)cn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ccn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(nc(F)n2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one?
The InChIKey is GCSFBKKFMWUCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O.C11H15N3O.C11H15N3.C10H13FN4O.C10H15N5.5C10H14N4O.C10H13N3O.C9H15N5/c1-6-13-9-8(10(16)14-6)7(12)5-15(9)11(2,3)4;1-7-12-9-8(10(15)13-7)5-6-14(9)11(2,3)4;1-11(2,3)14-7-13-10-8(12)5-4-6-9(10)14;1-5-12-7-6(8(16)13-5)14-9(11)15(7)10(2,3)4;1-6-13-8(11)7-9(14-6)15(5-12-7)10(2,3)4;3*1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-6-12-8-7(10(2,3)4)5-11-14(8)9(15)13-6;1-6-12-8-7(9(15)13-6)5-11-14(8)10(2,3)4;1-10(2,3)9-12-11-8-7(14)5-4-6-13(8)9;1-9(2,3)8-13-12-7-6(10)4-5-11-14(7)8/h5H,1-4H3,(H,13,14,16);5-6H,1-4H3,(H,12,13,15);4-7H,12H2,1-3H3;1-4H3,(H,12,13,16);5H,1-4H3,(H2,11,13,14);5*5H,1-4H3,(H,12,13,15);4,6H,5H2,1-3H3;4-5,7-8H,10H2,1-3H3.
What are the key properties of 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one?
3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one has a molecular weight of 2463.01 g/mol, XLogP of 17.57, 0 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,8a-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;1-tert-butylbenzimidazol-4-amine;9-tert-butyl-8-fluoro-2-methyl-1H-purin-6-one;7-tert-butyl-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-2-methylpurin-6-amine;tris(9-tert-butyl-2-methyl-1H-purin-6-one);8-tert-butyl-2-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;1-tert-butyl-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-tert-butyl-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-tert-butyl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one is sourced from PubChem (CID 158216459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).