methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C15H14N4O3 — CID 23589617

IUPACmethyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cccc(O)c3)c2c1C
InChIInChI=1S/C15H14N4O3/c1-9-12(15(21)22-2)7-19-13(9)14(16-8-17-19)18-10-4-3-5-11(20)6-10/h3-8,20H,1-2H3,(H,16,17,18)
InChIKeyHDUYYHXMLYTCAI-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23589617) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23589617
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cccc(O)c3)c2c1C
InChIInChI=1S/C15H14N4O3/c1-9-12(15(21)22-2)7-19-13(9)14(16-8-17-19)18-10-4-3-5-11(20)6-10/h3-8,20H,1-2H3,(H,16,17,18)
InChIKeyHDUYYHXMLYTCAI-UHFFFAOYSA-N
XLogP2.27
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
4-(3-Hydroxy-4-methyl-phenylamino)-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester
CID 9818223
5-(5,6-Dimethyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2-methyl-phenol
CID 10199254
5-Isopropyl-4-(3-methoxycarbamoyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10386095
4-(3-Hydroxy-4-methyl-phenylamino)-5-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 11772612
4-(3-hydroxy-4-methylanilino)-5-propyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 21945905
4-(3-hydroxy-4-methylanilino)-N-(3-methoxypropyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 21945942
4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 21945971
4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 22260308
4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 22260328
Ethyl 4-[(3-bromophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646536
Ethyl 5-ethyl-4-[(4-phenoxyphenyl)amino]pyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646539

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23589617) is methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cn2ncnc(Nc3cccc(O)c3)c2c1C.
What is the InChIKey of methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is HDUYYHXMLYTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-9-12(15(21)22-2)7-19-13(9)14(16-8-17-19)18-10-4-3-5-11(20)6-10/h3-8,20H,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23589617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).