2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C18H20ClN3O2 — CID 57402455

IUPAC2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-10(2)14-8-11(3)22-16(14)18(23)21(4)17(20-22)13-7-6-12(24-5)9-15(13)19/h6-10H,1-5H3
InChIKeyMYVFDXLEEWIVRS-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57402455) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57402455
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-10(2)14-8-11(3)22-16(14)18(23)21(4)17(20-22)13-7-6-12(24-5)9-15(13)19/h6-10H,1-5H3
InChIKeyMYVFDXLEEWIVRS-UHFFFAOYSA-N
XLogP3.79
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57402455) is 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MYVFDXLEEWIVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-10(2)14-8-11(3)22-16(14)18(23)21(4)17(20-22)13-7-6-12(24-5)9-15(13)19/h6-10H,1-5H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 345.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57402455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).