sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide

C53H60Cl2F3N16NaO7 — CID 162135753

IUPACsodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
SMILESC.C1CCOC1.CC(C)(N)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C15H14N6O.C15H16N4O.C15H15N3O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-15(2,19-20-16)11-7-5-10(6-8-11)13-17-14(22)12-4-3-9-21(12)18-13;1-15(2,16)11-7-5-10(6-8-11)13-17-14(20)12-4-3-9-19(12)18-13;1-15(2,20)11-7-5-10(6-8-11)13-16-14(19)12-4-3-9-18(12)17-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,17,18,22);3-9H,16H2,1-2H3,(H,17,18,20);3-9,20H,1-2H3,(H,16,17,19);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1
InChIKeyYBHQDISNQBIVCU-UHFFFAOYSA-N
MW1184.06 g/mol
LogP8.39
Rot. Bonds7

About sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide

sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide (PubChem CID 162135753) has the molecular formula C53H60Cl2F3N16NaO7 and a molecular weight of 1184.06 g/mol. Its IUPAC name is sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide.

Molecular Properties

Compound Namesodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
PubChem CID162135753
Molecular FormulaC53H60Cl2F3N16NaO7
Molecular Weight1184.06 g/mol
Exact Mass1182.41
IUPAC Namesodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
SMILESC.C1CCOC1.CC(C)(N)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C15H14N6O.C15H16N4O.C15H15N3O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-15(2,19-20-16)11-7-5-10(6-8-11)13-17-14(22)12-4-3-9-21(12)18-13;1-15(2,16)11-7-5-10(6-8-11)13-17-14(20)12-4-3-9-19(12)18-13;1-15(2,20)11-7-5-10(6-8-11)13-16-14(19)12-4-3-9-18(12)17-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,17,18,22);3-9H,16H2,1-2H3,(H,17,18,20);3-9,20H,1-2H3,(H,16,17,19);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1
InChIKeyYBHQDISNQBIVCU-UHFFFAOYSA-N
XLogP8.39
TPSA350.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.06
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide 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

sodium;3-[4-(2-aminopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;3-[4-(2-azidopropan-2-yl)phenyl]-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;dichloromethane;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide
CID 161326081
ethane-1,2-diol;2-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 157890322
magnesium;carbanide;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate;oxolane;trichlorocerium;chloride
CID 160249183

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The IUPAC name of sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide (CID 162135753) is sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide.
What is the SMILES notation for sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The canonical SMILES for sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide is C.C1CCOC1.CC(C)(N)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(N=[N+]=[N-])c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.CC(C)(O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.ClCCl.O=C(O)C(F)(F)F.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
The InChIKey is YBHQDISNQBIVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O.C15H16N4O.C15H15N3O2.C4H8O.C2HF3O2.CH2Cl2.CH4.N3.Na/c1-15(2,19-20-16)11-7-5-10(6-8-11)13-17-14(22)12-4-3-9-21(12)18-13;1-15(2,16)11-7-5-10(6-8-11)13-17-14(20)12-4-3-9-19(12)18-13;1-15(2,20)11-7-5-10(6-8-11)13-16-14(19)12-4-3-9-18(12)17-13;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3;;1-3-2;/h3-9H,1-2H3,(H,17,18,22);3-9H,16H2,1-2H3,(H,17,18,20);3-9,20H,1-2H3,(H,16,17,19);1-4H2;(H,6,7);1H2;1H4;;/q;;;;;;;-1;+1.
What are the key properties of sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide?
sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide has a molecular weight of 1184.06 g/mol, XLogP of 8.39, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-(2-aminopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-azidopropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;dichloromethane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane;oxolane;2,2,2-trifluoroacetic acid;azide is sourced from PubChem (CID 162135753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).