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

C10H12ClN3O2 — CID 135998495

IUPAC6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(OCCCCl)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H12ClN3O2/c1-7-8(16-4-2-3-11)5-14-9(7)10(15)12-6-13-14/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyCWDHLZHWNGWAGL-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.34
Rot. Bonds4

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

6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135998495) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135998495
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(OCCCCl)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H12ClN3O2/c1-7-8(16-4-2-3-11)5-14-9(7)10(15)12-6-13-14/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyCWDHLZHWNGWAGL-UHFFFAOYSA-N
XLogP1.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[5-Carbamoyl-4-methyl-1-(methylamino)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 68364206
6-(Benzyloxy)-5-methylpyrrolo[2,1-F][1,2,4]triazin-4(3H)-one
CID 135509921
5-methoxy-6-phenylmethoxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135550695
5-methyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135601399
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-methoxypyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
CID 135998497
5-methyl-6-phosphanyloxy-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136186058
6-(3-Methanesulfonyl-propoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-ol
CID 136346146
N-[3-(4-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)-propyl]-methanesulfonamide
CID 136346155
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135998495) is 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(OCCCCl)cn2nc[nH]c(=O)c12.
What is the InChIKey of 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CWDHLZHWNGWAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-7-8(16-4-2-3-11)5-14-9(7)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-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 241.68 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropoxy)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135998495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).