6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H16ClN5O2 — CID 45279772

IUPAC6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C20H16ClN5O2/c21-15-3-1-13(2-4-15)14-7-18-20(28)25(12-23-26(18)9-14)16-5-6-19(22-8-16)24-10-17(27)11-24/h1-9,12,17,27H,10-11H2
InChIKeyWVDWBRFTMSOBSU-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.38
Rot. Bonds3

About 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279772) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279772
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C20H16ClN5O2/c21-15-3-1-13(2-4-15)14-7-18-20(28)25(12-23-26(18)9-14)16-5-6-19(22-8-16)24-10-17(27)11-24/h1-9,12,17,27H,10-11H2
InChIKeyWVDWBRFTMSOBSU-UHFFFAOYSA-N
XLogP2.38
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279772) is 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WVDWBRFTMSOBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c21-15-3-1-13(2-4-15)14-7-18-20(28)25(12-23-26(18)9-14)16-5-6-19(22-8-16)24-10-17(27)11-24/h1-9,12,17,27H,10-11H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 393.83 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).