ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C17H17BrN4O2 — CID 23646536

IUPACethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cccc(Br)c3)c2c1CC
InChIInChI=1S/C17H17BrN4O2/c1-3-13-14(17(23)24-4-2)9-22-15(13)16(19-10-20-22)21-12-7-5-6-11(18)8-12/h5-10H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyZCKGARDCKJFLRH-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.97
Rot. Bonds5

About ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646536) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646536
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Nameethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cccc(Br)c3)c2c1CC
InChIInChI=1S/C17H17BrN4O2/c1-3-13-14(17(23)24-4-2)9-22-15(13)16(19-10-20-22)21-12-7-5-6-11(18)8-12/h5-10H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyZCKGARDCKJFLRH-UHFFFAOYSA-N
XLogP3.97
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646536) is ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3cccc(Br)c3)c2c1CC.
What is the InChIKey of ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is ZCKGARDCKJFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-3-13-14(17(23)24-4-2)9-22-15(13)16(19-10-20-22)21-12-7-5-6-11(18)8-12/h5-10H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromoanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).