5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole

C91H107N17 — CID 159650130

About 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole

5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole (PubChem CID 159650130) has the molecular formula C91H107N17 and a molecular weight of 1438.98 g/mol. Its IUPAC name is 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
• PubChem CID: 159650130
• Molecular Formula: C91H107N17
• Molecular Weight: 1438.98 g/mol
• Exact Mass: 1437.89
• IUPAC Name: 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
• SMILES: CC(C)(C)c1ccc2ncnnc2c1.CC(C)(C)c1ccc2nncnc2c1.CC(C)(C)c1cccc2nncnc12.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)n1c(-c2ccccc2)nc2ccccc21.Cc1nc2ccccc2n1C(C)(C)C.Cn1c(C(C)(C)C)nc2ccccc21
• InChI: InChI=1S/2C17H18N2.2C12H16N2.3C11H13N3/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-17(2,3)19-15-12-8-7-11-14(15)18-16(19)13-9-5-4-6-10-13;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-9-13-10-7-5-6-8-11(10)14(9)12(2,3)4;1-11(2,3)8-4-5-9-10(6-8)12-7-13-14-9;1-11(2,3)8-4-5-9-10(6-8)14-13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-14-9/h2*4-12H,1-3H3;2*5-8H,1-4H3;3*4-7H,1-3H3
• InChIKey: MRLMQJJJPCTDSX-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 187.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.98
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?

The IUPAC name of 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole (CID 159650130) is 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole.

What is the SMILES notation for 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?

The canonical SMILES for 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole is CC(C)(C)c1ccc2ncnnc2c1.CC(C)(C)c1ccc2nncnc2c1.CC(C)(C)c1cccc2nncnc12.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)n1c(-c2ccccc2)nc2ccccc21.Cc1nc2ccccc2n1C(C)(C)C.Cn1c(C(C)(C)C)nc2ccccc21.

What is the InChIKey of 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?

The InChIKey is MRLMQJJJPCTDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2.2C12H16N2.3C11H13N3/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-17(2,3)19-15-12-8-7-11-14(15)18-16(19)13-9-5-4-6-10-13;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-9-13-10-7-5-6-8-11(10)14(9)12(2,3)4;1-11(2,3)8-4-5-9-10(6-8)12-7-13-14-9;1-11(2,3)8-4-5-9-10(6-8)14-13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-14-9/h2*4-12H,1-3H3;2*5-8H,1-4H3;3*4-7H,1-3H3.

What are the key properties of 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?

5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole has a molecular weight of 1438.98 g/mol, XLogP of 21.72, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole is sourced from PubChem (CID 159650130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).