5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate

C13H14Cl2N6O4 — CID 157107930

IUPAC5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1N.NC=O.O=c1[nH]cnn2ccc(Cl)c12
InChIInChI=1S/C6H4ClN3O.C6H7ClN2O2.CH3NO/c7-4-1-2-10-5(4)6(11)8-3-9-10;1-11-6(10)5-4(7)2-3-9(5)8;2-1-3/h1-3H,(H,8,9,11);2-3H,8H2,1H3;1H,(H2,2,3)
InChIKeyAGMZSRZXPYNZIE-UHFFFAOYSA-N
MW389.20 g/mol
LogP0.42
Rot. Bonds1

About 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate

5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate (PubChem CID 157107930) has the molecular formula C13H14Cl2N6O4 and a molecular weight of 389.20 g/mol. Its IUPAC name is 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate.

Molecular Properties

Compound Name5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate
PubChem CID157107930
Molecular FormulaC13H14Cl2N6O4
Molecular Weight389.20 g/mol
Exact Mass388.05
IUPAC Name5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1N.NC=O.O=c1[nH]cnn2ccc(Cl)c12
InChIInChI=1S/C6H4ClN3O.C6H7ClN2O2.CH3NO/c7-4-1-2-10-5(4)6(11)8-3-9-10;1-11-6(10)5-4(7)2-3-9(5)8;2-1-3/h1-3H,(H,8,9,11);2-3H,8H2,1H3;1H,(H2,2,3)
InChIKeyAGMZSRZXPYNZIE-UHFFFAOYSA-N
XLogP0.42
TPSA150.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-chloropyrrole-2-carboxamide
CID 90031887
methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate
CID 164714292
methyl 1-amino-3-phenylpyrrole-2-carboxylate
CID 90386150
methyl 4-oxo-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylate;4-oxo-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxamide
CID 158152618
5-chloro-4-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 175276829
methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
CID 134285297
methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
CID 172851320
methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 137078366
dimethyl 8-chloroquinoline-2,4-dicarboxylate
CID 118171241
methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate
CID 151234702
methyl 5-chloropyrrolo[1,2-b]pyridazine-7-carboxylate
CID 175697846
methyl 5-methylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 53399588

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate?
The IUPAC name of 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate (CID 157107930) is 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate.
What is the SMILES notation for 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate?
The canonical SMILES for 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate is COC(=O)c1c(Cl)ccn1N.NC=O.O=c1[nH]cnn2ccc(Cl)c12.
What is the InChIKey of 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate?
The InChIKey is AGMZSRZXPYNZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O.C6H7ClN2O2.CH3NO/c7-4-1-2-10-5(4)6(11)8-3-9-10;1-11-6(10)5-4(7)2-3-9(5)8;2-1-3/h1-3H,(H,8,9,11);2-3H,8H2,1H3;1H,(H2,2,3).
What are the key properties of 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate?
5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate has a molecular weight of 389.20 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate is sourced from PubChem (CID 157107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).