[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium

C23H25FN7O2Tl — CID 156649147

IUPAC[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C(OC)=N2)c(F)c1)CCC3
InChIInChI=1S/C23H26FN7O2.Tl/c1-3-17-20(30-13-15-5-4-6-18(15)28-22(30)27-17)21(32)26-12-14-7-8-19(16(24)11-14)31-10-9-25-23(29-31)33-2;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,25,26,29,32);/q;+1/p-1
InChIKeyYABXECUBOGLXJI-UHFFFAOYSA-M
MW654.88 g/mol
LogP1.97
Rot. Bonds5

About [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium

[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium (PubChem CID 156649147) has the molecular formula C23H25FN7O2Tl and a molecular weight of 654.88 g/mol. Its IUPAC name is [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium.

Molecular Properties

Compound Name[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
PubChem CID156649147
Molecular FormulaC23H25FN7O2Tl
Molecular Weight654.88 g/mol
Exact Mass655.18
IUPAC Name[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C(OC)=N2)c(F)c1)CCC3
InChIInChI=1S/C23H26FN7O2.Tl/c1-3-17-20(30-13-15-5-4-6-18(15)28-22(30)27-17)21(32)26-12-14-7-8-19(16(24)11-14)31-10-9-25-23(29-31)33-2;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,25,26,29,32);/q;+1/p-1
InChIKeyYABXECUBOGLXJI-UHFFFAOYSA-M
XLogP1.97
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.88
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-[[[6-chloro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649130
[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 165126504
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413928
[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649146
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-phenylmethoxyimidazo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 165126411
6-chloro-2-ethyl-N-[[3-fluoro-4-[3-propan-2-yl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165413671
2-ethyl-N-[[4-(4-ethylsulfonyl-5,6-dihydro-1,2,4-triazin-1-yl)-3-fluorophenyl]methyl]-6-fluoro-7-oxo-8H-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126444
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
6-chloro-2-ethyl-N-[[3-fluoro-4-(3-methyl-5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165126398
6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163202133
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135194010
6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 156649128

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The IUPAC name of [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium (CID 156649147) is [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium.
What is the SMILES notation for [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The canonical SMILES for [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium is CCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C(OC)=N2)c(F)c1)CCC3.
What is the InChIKey of [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The InChIKey is YABXECUBOGLXJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26FN7O2.Tl/c1-3-17-20(30-13-15-5-4-6-18(15)28-22(30)27-17)21(32)26-12-14-7-8-19(16(24)11-14)31-10-9-25-23(29-31)33-2;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,25,26,29,32);/q;+1/p-1.
What are the key properties of [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium has a molecular weight of 654.88 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium is sourced from PubChem (CID 156649147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).