ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate

C10H10ClN3O3 — CID 87621136

IUPACethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate
SMILESCCOOC(=O)c1cn2ncnc(Cl)c2c1C
InChIInChI=1S/C10H10ClN3O3/c1-3-16-17-10(15)7-4-14-8(6(7)2)9(11)12-5-13-14/h4-5H,3H2,1-2H3
InChIKeyPVYMSZSSYRYYOB-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.80
Rot. Bonds3

About ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate

ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate (PubChem CID 87621136) has the molecular formula C10H10ClN3O3 and a molecular weight of 255.66 g/mol. Its IUPAC name is ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate
PubChem CID87621136
Molecular FormulaC10H10ClN3O3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Nameethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate
SMILESCCOOC(=O)c1cn2ncnc(Cl)c2c1C
InChIInChI=1S/C10H10ClN3O3/c1-3-16-17-10(15)7-4-14-8(6(7)2)9(11)12-5-13-14/h4-5H,3H2,1-2H3
InChIKeyPVYMSZSSYRYYOB-UHFFFAOYSA-N
XLogP1.80
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate?
The IUPAC name of ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate (CID 87621136) is ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate.
What is the SMILES notation for ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate?
The canonical SMILES for ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate is CCOOC(=O)c1cn2ncnc(Cl)c2c1C.
What is the InChIKey of ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate?
The InChIKey is PVYMSZSSYRYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3/c1-3-16-17-10(15)7-4-14-8(6(7)2)9(11)12-5-13-14/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate?
ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate has a molecular weight of 255.66 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboperoxoate is sourced from PubChem (CID 87621136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).