6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C6H10ClN3O — CID 130136501

IUPAC6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C1NCNN2CC(Cl)CC12
InChIInChI=1S/C6H10ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h4-5,9H,1-3H2,(H,8,11)
InChIKeyLISYDJBPIAVCNT-UHFFFAOYSA-N
MW175.62 g/mol
LogP-0.74
Rot. Bonds

About 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 130136501) has the molecular formula C6H10ClN3O and a molecular weight of 175.62 g/mol. Its IUPAC name is 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID130136501
Molecular FormulaC6H10ClN3O
Molecular Weight175.62 g/mol
Exact Mass175.05
IUPAC Name6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C1NCNN2CC(Cl)CC12
InChIInChI=1S/C6H10ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h4-5,9H,1-3H2,(H,8,11)
InChIKeyLISYDJBPIAVCNT-UHFFFAOYSA-N
XLogP-0.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 130136501) is 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C1NCNN2CC(Cl)CC12.
What is the InChIKey of 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LISYDJBPIAVCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h4-5,9H,1-3H2,(H,8,11).
What are the key properties of 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 175.62 g/mol, XLogP of -0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,4a,5,6,7-hexahydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 130136501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).