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

C22H20ClN3O4 — CID 45279406

IUPAC6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O
InChIInChI=1S/C22H20ClN3O4/c1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h3-11,13-14,27H,12H2,1-2H3/t14-/m1/s1
InChIKeyWBRMOXASXLNSBO-CQSZACIVSA-N
MW425.87 g/mol
LogP3.57
Rot. Bonds6

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

6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279406) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279406
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O
InChIInChI=1S/C22H20ClN3O4/c1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h3-11,13-14,27H,12H2,1-2H3/t14-/m1/s1
InChIKeyWBRMOXASXLNSBO-CQSZACIVSA-N
XLogP3.57
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.57
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-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279406) is 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WBRMOXASXLNSBO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h3-11,13-14,27H,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 425.87 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).