methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

C15H13N3O3 — CID 136626002

IUPACmethyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N3O3/c1-9-7-12-14(19)16-13(17-18(12)8-9)10-3-5-11(6-4-10)15(20)21-2/h3-8H,1-2H3,(H,16,17,19)
InChIKeyZNHXHPJBBMYDEV-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.78
Rot. Bonds2

About methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 136626002) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID136626002
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N3O3/c1-9-7-12-14(19)16-13(17-18(12)8-9)10-3-5-11(6-4-10)15(20)21-2/h3-8H,1-2H3,(H,16,17,19)
InChIKeyZNHXHPJBBMYDEV-UHFFFAOYSA-N
XLogP1.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (CID 136626002) is methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is COC(=O)c1ccc(-c2nn3cc(C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is ZNHXHPJBBMYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-7-12-14(19)16-13(17-18(12)8-9)10-3-5-11(6-4-10)15(20)21-2/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 283.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 136626002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).