2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H29N3O2 — CID 68530814

IUPAC2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2nn3c(C)cc(C(CC)CC)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(6)21(23-25)18-11-10-17(27-9-3)12-14(18)4/h10-13,16H,7-9H2,1-6H3
InChIKeyYMNHYGPFEKBFIP-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.62
Rot. Bonds6

About 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68530814) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68530814
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2nn3c(C)cc(C(CC)CC)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(6)21(23-25)18-11-10-17(27-9-3)12-14(18)4/h10-13,16H,7-9H2,1-6H3
InChIKeyYMNHYGPFEKBFIP-UHFFFAOYSA-N
XLogP4.62
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68530814) is 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCOc1ccc(-c2nn3c(C)cc(C(CC)CC)c3c(=O)n2C)c(C)c1.
What is the InChIKey of 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YMNHYGPFEKBFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(6)21(23-25)18-11-10-17(27-9-3)12-14(18)4/h10-13,16H,7-9H2,1-6H3.
What are the key properties of 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 367.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68530814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).