[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate

C16H18N6O5 — CID 142661737

IUPAC[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate
SMILESCOc1c(C=O)cn2ncn(C3C=CN=NN3OC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C16H18N6O5/c1-16(2,3)15(25)27-22-11(5-6-17-19-22)20-9-18-21-7-10(8-23)13(26-4)12(21)14(20)24/h5-9,11H,1-4H3
InChIKeyCBLYQFILXBEFHI-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.52
Rot. Bonds4

About [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate

[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate (PubChem CID 142661737) has the molecular formula C16H18N6O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate
PubChem CID142661737
Molecular FormulaC16H18N6O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate
SMILESCOc1c(C=O)cn2ncn(C3C=CN=NN3OC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C16H18N6O5/c1-16(2,3)15(25)27-22-11(5-6-17-19-22)20-9-18-21-7-10(8-23)13(26-4)12(21)14(20)24/h5-9,11H,1-4H3
InChIKeyCBLYQFILXBEFHI-UHFFFAOYSA-N
XLogP1.52
TPSA119.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate (CID 142661737) is [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate is COc1c(C=O)cn2ncn(C3C=CN=NN3OC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is CBLYQFILXBEFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5/c1-16(2,3)15(25)27-22-11(5-6-17-19-22)20-9-18-21-7-10(8-23)13(26-4)12(21)14(20)24/h5-9,11H,1-4H3.
What are the key properties of [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate?
[4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 374.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)-4H-triazin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142661737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).