11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

C47H50ClF8N13O7S2 — CID 167618771

About 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (PubChem CID 167618771) has the molecular formula C47H50ClF8N13O7S2 and a molecular weight of 1160.57 g/mol. Its IUPAC name is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• PubChem CID: 167618771
• Molecular Formula: C47H50ClF8N13O7S2
• Molecular Weight: 1160.57 g/mol
• Exact Mass: 1159.30
• IUPAC Name: 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• SMILES: CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)CCC3.CCc1nc2nc3c(cn2c1C(=O)O)CCC3.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
• InChI: InChI=1S/C24H24F4N6O3S.C12H13N3O2.C11H12F4N4O2S.ClH/c1-2-19-22(33-13-17-5-3-4-16(17)11-21(33)31-19)23(35)29-12-15-6-7-20(18(25)10-15)34-9-8-32(14-30-34)38(36,37)24(26,27)28;1-2-8-10(11(16)17)15-6-7-4-3-5-9(7)14-12(15)13-8;12-9-5-8(6-16)1-2-10(9)19-4-3-18(7-17-19)22(20,21)11(13,14)15;/h6-7,10-11,13-14H,2-5,8-9,12H2,1H3,(H,29,35);6H,2-5H2,1H3,(H,16,17);1-2,5,7H,3-4,6,16H2;1H
• InChIKey: SASXMGYSMMOXLP-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 245.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.57
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (CID 167618771) is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The canonical SMILES for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)CCC3.CCc1nc2nc3c(cn2c1C(=O)O)CCC3.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.

What is the InChIKey of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The InChIKey is SASXMGYSMMOXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O3S.C12H13N3O2.C11H12F4N4O2S.ClH/c1-2-19-22(33-13-17-5-3-4-16(17)11-21(33)31-19)23(35)29-12-15-6-7-20(18(25)10-15)34-9-8-32(14-30-34)38(36,37)24(26,27)28;1-2-8-10(11(16)17)15-6-7-4-3-5-9(7)14-12(15)13-8;12-9-5-8(6-16)1-2-10(9)19-4-3-18(7-17-19)22(20,21)11(13,14)15;/h6-7,10-11,13-14H,2-5,8-9,12H2,1H3,(H,29,35);6H,2-5H2,1H3,(H,16,17);1-2,5,7H,3-4,6,16H2;1H.

What are the key properties of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride has a molecular weight of 1160.57 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 167618771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).