2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H26ClN3O3 — CID 57398970

IUPAC2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CCO)c(=O)c12
InChIInChI=1S/C21H26ClN3O3/c1-5-14(6-2)17-11-13(3)25-19(17)21(27)24(9-10-26)20(23-25)16-8-7-15(28-4)12-18(16)22/h7-8,11-12,14,26H,5-6,9-10H2,1-4H3
InChIKeyRHSHNLWTFYKAAL-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.03
Rot. Bonds7

About 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57398970) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57398970
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CCO)c(=O)c12
InChIInChI=1S/C21H26ClN3O3/c1-5-14(6-2)17-11-13(3)25-19(17)21(27)24(9-10-26)20(23-25)16-8-7-15(28-4)12-18(16)22/h7-8,11-12,14,26H,5-6,9-10H2,1-4H3
InChIKeyRHSHNLWTFYKAAL-UHFFFAOYSA-N
XLogP4.03
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115285
2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57402455
2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68532315
2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115056
3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527531
2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527055
2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 68525070
2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68530814
3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68528547
3-(cyclopropylmethyl)-2-(2-ethyl-4-methoxyphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68528420
2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68530970
2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527600

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57398970) is 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CCO)c(=O)c12.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RHSHNLWTFYKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-14(6-2)17-11-13(3)25-19(17)21(27)24(9-10-26)20(23-25)16-8-7-15(28-4)12-18(16)22/h7-8,11-12,14,26H,5-6,9-10H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 403.91 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57398970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).