2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C6H4ClN3O — CID 135742087

IUPAC2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(Cl)nn2cccc12
InChIInChI=1S/C6H4ClN3O/c7-6-8-5(11)4-2-1-3-10(4)9-6/h1-3H,(H,8,9,11)
InChIKeyFWRBBSRLGVCMIR-UHFFFAOYSA-N
MW169.57 g/mol
LogP0.68
Rot. Bonds

About 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135742087) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135742087
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(Cl)nn2cccc12
InChIInChI=1S/C6H4ClN3O/c7-6-8-5(11)4-2-1-3-10(4)9-6/h1-3H,(H,8,9,11)
InChIKeyFWRBBSRLGVCMIR-UHFFFAOYSA-N
XLogP0.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pyridinecarboxamide
CID 15070
1H-pyrrole-2-carboxamide
CID 573553
1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 3240920
Peramine
CID 114748
N-cyclohexyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide
CID 22514504
1-Methylpyrrole-2-carboxamide
CID 2379477
1H-pyrrole-2-carbohydrazide
CID 281610
1-methyl-1H-pyrrole-2-carbohydrazide
CID 2763610
1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
CID 15604988
1H,2H-pyrrolo(1,2-a)pyrazin-1-one
CID 15662088
3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135488218
N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 11073495

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135742087) is 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]c(Cl)nn2cccc12.
What is the InChIKey of 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FWRBBSRLGVCMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c7-6-8-5(11)4-2-1-3-10(4)9-6/h1-3H,(H,8,9,11).
What are the key properties of 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 169.57 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).