(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride

C48H61BrCl6N14O10P+ — CID 161082440

IUPAC(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride
SMILESCCN(CC)CC.CC[N+](CC)(CC)Cc1c(C(=O)OC)cn2ncnc(Cl)c12.COC(=O)c1cn2nc[nH]c(=O)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1CBr.O=P(Cl)(Cl)Cl
InChIInChI=1S/C15H22ClN4O2.C9H7BrClN3O2.C9H8ClN3O2.C9H9N3O3.C6H15N.Cl3OP/c1-5-20(6-2,7-3)9-12-11(15(21)22-4)8-19-13(12)14(16)17-10-18-19;1-16-9(15)6-3-14-7(5(6)2-10)8(11)12-4-13-14;1-5-6(9(14)15-2)3-13-7(5)8(10)11-4-12-13;1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12;1-4-7(5-2)6-3;1-5(2,3)4/h8,10H,5-7,9H2,1-4H3;3-4H,2H2,1H3;3-4H,1-2H3;3-4H,1-2H3,(H,10,11,13);4-6H2,1-3H3;/q+1;;;;;
InChIKeyUGBUOGGNCFZVSD-UHFFFAOYSA-N
MW1317.70 g/mol
LogP10.36
Rot. Bonds13

About (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride

(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride (PubChem CID 161082440) has the molecular formula C48H61BrCl6N14O10P+ and a molecular weight of 1317.70 g/mol. Its IUPAC name is (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound Name(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride
PubChem CID161082440
Molecular FormulaC48H61BrCl6N14O10P+
Molecular Weight1317.70 g/mol
Exact Mass1313.17
IUPAC Name(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride
SMILESCCN(CC)CC.CC[N+](CC)(CC)Cc1c(C(=O)OC)cn2ncnc(Cl)c12.COC(=O)c1cn2nc[nH]c(=O)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1CBr.O=P(Cl)(Cl)Cl
InChIInChI=1S/C15H22ClN4O2.C9H7BrClN3O2.C9H8ClN3O2.C9H9N3O3.C6H15N.Cl3OP/c1-5-20(6-2,7-3)9-12-11(15(21)22-4)8-19-13(12)14(16)17-10-18-19;1-16-9(15)6-3-14-7(5(6)2-10)8(11)12-4-13-14;1-5-6(9(14)15-2)3-13-7(5)8(10)11-4-12-13;1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12;1-4-7(5-2)6-3;1-5(2,3)4/h8,10H,5-7,9H2,1-4H3;3-4H,2H2,1H3;3-4H,1-2H3;3-4H,1-2H3,(H,10,11,13);4-6H2,1-3H3;/q+1;;;;;
InChIKeyUGBUOGGNCFZVSD-UHFFFAOYSA-N
XLogP10.36
TPSA266.24 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.70
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride?
The IUPAC name of (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride (CID 161082440) is (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride.
What is the SMILES notation for (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride?
The canonical SMILES for (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride is CCN(CC)CC.CC[N+](CC)(CC)Cc1c(C(=O)OC)cn2ncnc(Cl)c12.COC(=O)c1cn2nc[nH]c(=O)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1C.COC(=O)c1cn2ncnc(Cl)c2c1CBr.O=P(Cl)(Cl)Cl.
What is the InChIKey of (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride?
The InChIKey is UGBUOGGNCFZVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN4O2.C9H7BrClN3O2.C9H8ClN3O2.C9H9N3O3.C6H15N.Cl3OP/c1-5-20(6-2,7-3)9-12-11(15(21)22-4)8-19-13(12)14(16)17-10-18-19;1-16-9(15)6-3-14-7(5(6)2-10)8(11)12-4-13-14;1-5-6(9(14)15-2)3-13-7(5)8(10)11-4-12-13;1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12;1-4-7(5-2)6-3;1-5(2,3)4/h8,10H,5-7,9H2,1-4H3;3-4H,2H2,1H3;3-4H,1-2H3;3-4H,1-2H3,(H,10,11,13);4-6H2,1-3H3;/q+1;;;;;.
What are the key properties of (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride?
(4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride has a molecular weight of 1317.70 g/mol, XLogP of 10.36, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-methoxycarbonylpyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl-triethylazanium;N,N-diethylethanamine;methyl 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 161082440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).