6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C10H12ClN3O3 — CID 135998497

IUPAC6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1c(OCCCCl)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H12ClN3O3/c1-16-9-7(17-4-2-3-11)5-14-8(9)10(15)12-6-13-14/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyXSAGUKFAYSVSMS-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.04
Rot. Bonds5

About 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135998497) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135998497
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1c(OCCCCl)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H12ClN3O3/c1-16-9-7(17-4-2-3-11)5-14-8(9)10(15)12-6-13-14/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyXSAGUKFAYSVSMS-UHFFFAOYSA-N
XLogP1.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-Formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
CID 12985918
5-methoxy-6-phenylmethoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135550695
4-Hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl 2,2-dimethylpropanoate
CID 135620569
6-ethoxy-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135847946
6-(3-Chloropropoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
CID 135998495
6-Hydroxy-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
CID 135998498
5-methyl-6-(3-piperidin-1-ylpropoxy)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136346166
ethyl (5-methoxy-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl) carbonate
CID 136477018
[(2R)-1-[(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)oxy]propan-2-yl] (2R)-2-aminopropanoate
CID 136928858
(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl) acetate
CID 174486750
Propanoic acid, 2,2-dimethyl-, 1,4-dihydro-5-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl-2-14C ester
CID 136162486
(5-(113C)methyl-4-oxo-3H-(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazin-6-yl) 2,2-dimethylpropanoate
CID 136162514

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135998497) is 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1c(OCCCCl)cn2nc[nH]c(=O)c12.
What is the InChIKey of 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XSAGUKFAYSVSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-16-9-7(17-4-2-3-11)5-14-8(9)10(15)12-6-13-14/h5-6H,2-4H2,1H3,(H,12,13,15).
What are the key properties of 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 257.68 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropoxy)-5-methoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135998497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).