6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H20ClN3O5 — CID 45279405

IUPAC6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)CO
InChIInChI=1S/C22H20ClN3O5/c1-30-21-9-17(6-7-20(21)31-12-18(28)11-27)25-13-24-26-10-15(8-19(26)22(25)29)14-2-4-16(23)5-3-14/h2-10,13,18,27-28H,11-12H2,1H3
InChIKeyZTTUKNMWECNHED-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.55
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279405) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279405
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)CO
InChIInChI=1S/C22H20ClN3O5/c1-30-21-9-17(6-7-20(21)31-12-18(28)11-27)25-13-24-26-10-15(8-19(26)22(25)29)14-2-4-16(23)5-3-14/h2-10,13,18,27-28H,11-12H2,1H3
InChIKeyZTTUKNMWECNHED-UHFFFAOYSA-N
XLogP2.55
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279405) is 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)CO.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZTTUKNMWECNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-30-21-9-17(6-7-20(21)31-12-18(28)11-27)25-13-24-26-10-15(8-19(26)22(25)29)14-2-4-16(23)5-3-14/h2-10,13,18,27-28H,11-12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 441.87 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).