3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H25N3O2S — CID 68527531

IUPAC3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(OC)cc2SC)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H25N3O2S/c1-7-22-19(15-9-8-14(25-5)11-17(15)26-6)21-23-13(4)10-16(12(2)3)18(23)20(22)24/h8-12H,7H2,1-6H3
InChIKeyBEASBVMOVPFBBY-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.35
Rot. Bonds5

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

3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527531) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527531
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(OC)cc2SC)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H25N3O2S/c1-7-22-19(15-9-8-14(25-5)11-17(15)26-6)21-23-13(4)10-16(12(2)3)18(23)20(22)24/h8-12H,7H2,1-6H3
InChIKeyBEASBVMOVPFBBY-UHFFFAOYSA-N
XLogP4.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527531) is 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(OC)cc2SC)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BEASBVMOVPFBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-7-22-19(15-9-8-14(25-5)11-17(15)26-6)21-23-13(4)10-16(12(2)3)18(23)20(22)24/h8-12H,7H2,1-6H3.
What are the key properties of 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 371.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxy-2-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).