(7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane

C40H32Cl8F6N15O4P — CID 159149265

About (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane

(7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane (PubChem CID 159149265) has the molecular formula C40H32Cl8F6N15O4P and a molecular weight of 1215.38 g/mol. Its IUPAC name is (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane.

Molecular Properties

• Compound Name: (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane
• PubChem CID: 159149265
• Molecular Formula: C40H32Cl8F6N15O4P
• Molecular Weight: 1215.38 g/mol
• Exact Mass: 1210.99
• IUPAC Name: (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane
• SMILES: ClP(Cl)(Cl)(Cl)Cl.NCc1nnc2n(c1=O)C[C@H](c1ccc(Cl)cc1)N2.O=C(NCc1nnc2n(c1=O)C[C@H](c1ccc(Cl)cc1)N2)C(F)(F)F.O=c1c2cnc(C(F)(F)F)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C14H11ClF3N5O2.C14H9ClF3N5O.C12H12ClN5O.Cl5P/c15-8-3-1-7(2-4-8)10-6-23-11(24)9(21-22-13(23)20-10)5-19-12(25)14(16,17)18;15-8-3-1-7(2-4-8)9-6-22-11(24)10-5-19-12(14(16,17)18)23(10)21-13(22)20-9;13-8-3-1-7(2-4-8)10-6-18-11(19)9(5-14)16-17-12(18)15-10;1-6(2,3,4)5/h1-4,10H,5-6H2,(H,19,25)(H,20,22);1-5,9H,6H2,(H,20,21);1-4,10H,5-6,14H2,(H,15,17);/t10-;9-;10-;/m111./s1
• InChIKey: KJBMNNNONBSGEZ-NVCOUHAJSA-N
• XLogP: 9.59
• TPSA: 238.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.38
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane?

The IUPAC name of (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane (CID 159149265) is (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane.

What is the SMILES notation for (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane?

The canonical SMILES for (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane is ClP(Cl)(Cl)(Cl)Cl.NCc1nnc2n(c1=O)C[C@H](c1ccc(Cl)cc1)N2.O=C(NCc1nnc2n(c1=O)C[C@H](c1ccc(Cl)cc1)N2)C(F)(F)F.O=c1c2cnc(C(F)(F)F)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2.

What is the InChIKey of (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane?

The InChIKey is KJBMNNNONBSGEZ-NVCOUHAJSA-N. The full InChI is InChI=1S/C14H11ClF3N5O2.C14H9ClF3N5O.C12H12ClN5O.Cl5P/c15-8-3-1-7(2-4-8)10-6-23-11(24)9(21-22-13(23)20-10)5-19-12(25)14(16,17)18;15-8-3-1-7(2-4-8)9-6-22-11(24)10-5-19-12(14(16,17)18)23(10)21-13(22)20-9;13-8-3-1-7(2-4-8)10-6-18-11(19)9(5-14)16-17-12(18)15-10;1-6(2,3,4)5/h1-4,10H,5-6H2,(H,19,25)(H,20,22);1-5,9H,6H2,(H,20,21);1-4,10H,5-6,14H2,(H,15,17);/t10-;9-;10-;/m111./s1.

What are the key properties of (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane?

(7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane has a molecular weight of 1215.38 g/mol, XLogP of 9.59, 6 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(aminomethyl)-7-(4-chlorophenyl)-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-4-one;N-[[(7S)-7-(4-chlorophenyl)-4-oxo-7,8-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-3-yl]methyl]-2,2,2-trifluoroacetamide;(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one;pentachloro-λ5-phosphane is sourced from PubChem (CID 159149265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).