2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H31N3O2 — CID 57397277

IUPAC2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C(C)C)c(=O)c12
InChIInChI=1S/C23H31N3O2/c1-8-17(9-2)20-13-16(6)26-21(20)23(27)25(14(3)4)22(24-26)19-11-10-18(28-7)12-15(19)5/h10-14,17H,8-9H2,1-7H3
InChIKeyPZLQAFGVFCLEKG-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.27
Rot. Bonds6

About 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57397277) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57397277
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C(C)C)c(=O)c12
InChIInChI=1S/C23H31N3O2/c1-8-17(9-2)20-13-16(6)26-21(20)23(27)25(14(3)4)22(24-26)19-11-10-18(28-7)12-15(19)5/h10-14,17H,8-9H2,1-7H3
InChIKeyPZLQAFGVFCLEKG-UHFFFAOYSA-N
XLogP5.27
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57397277) is 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C(C)C)c(=O)c12.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PZLQAFGVFCLEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-8-17(9-2)20-13-16(6)26-21(20)23(27)25(14(3)4)22(24-26)19-11-10-18(28-7)12-15(19)5/h10-14,17H,8-9H2,1-7H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 381.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57397277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).