7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine

C61H60N16O5S2 — CID 159138973

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 159138973) has the molecular formula C61H60N16O5S2 and a molecular weight of 1161.39 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

• Compound Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine
• PubChem CID: 159138973
• Molecular Formula: C61H60N16O5S2
• Molecular Weight: 1161.39 g/mol
• Exact Mass: 1160.44
• IUPAC Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine
• SMILES: COc1ccc(Nc2nnc3cc(-c4c(C)noc4C)cc(C)c3n2)cc1.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(N)nc12.Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccc(CO)s1
• InChI: InChI=1S/C25H28N6O3S2.C20H19N5O2.C16H13N5/c1-17-14-22-23(15-21(17)24-9-6-19(16-32)35-24)29-30-25(28-22)27-18-4-7-20(8-5-18)36(33,34)26-10-13-31-11-2-3-12-31;1-11-9-14(18-12(2)25-27-13(18)3)10-17-19(11)22-20(24-23-17)21-15-5-7-16(26-4)8-6-15;1-9-7-10(8-14-15(9)19-16(17)21-20-14)11-3-2-4-13-12(11)5-6-18-13/h4-9,14-15,26,32H,2-3,10-13,16H2,1H3,(H,27,28,30);5-10H,1-4H3,(H,21,22,24);2-8,18H,1H3,(H2,17,19,21)
• InChIKey: KHVZLZOAAGMXML-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 286.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.39
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine?

The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 159138973) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine.

What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine?

The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine is COc1ccc(Nc2nnc3cc(-c4c(C)noc4C)cc(C)c3n2)cc1.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(N)nc12.Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccc(CO)s1.

What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine?

The InChIKey is KHVZLZOAAGMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2.C20H19N5O2.C16H13N5/c1-17-14-22-23(15-21(17)24-9-6-19(16-32)35-24)29-30-25(28-22)27-18-4-7-20(8-5-18)36(33,34)26-10-13-31-11-2-3-12-31;1-11-9-14(18-12(2)25-27-13(18)3)10-17-19(11)22-20(24-23-17)21-15-5-7-16(26-4)8-6-15;1-9-7-10(8-14-15(9)19-16(17)21-20-14)11-3-2-4-13-12(11)5-6-18-13/h4-9,14-15,26,32H,2-3,10-13,16H2,1H3,(H,27,28,30);5-10H,1-4H3,(H,21,22,24);2-8,18H,1H3,(H2,17,19,21).

What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine?

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 1161.39 g/mol, XLogP of 11.09, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 159138973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).