2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

C16H14ClN3O4 — CID 68525070

IUPAC2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCOc1ccc(-c2nn3c(C)cc(C(=O)O)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-8-6-11(16(22)23)13-15(21)19(2)14(18-20(8)13)10-5-4-9(24-3)7-12(10)17/h4-7H,1-3H3,(H,22,23)
InChIKeyOFDOKUZMOVZOQE-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 68525070) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID68525070
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCOc1ccc(-c2nn3c(C)cc(C(=O)O)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-8-6-11(16(22)23)13-15(21)19(2)14(18-20(8)13)10-5-4-9(24-3)7-12(10)17/h4-7H,1-3H3,(H,22,23)
InChIKeyOFDOKUZMOVZOQE-UHFFFAOYSA-N
XLogP2.37
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid with MolForge

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Related Compounds

2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57402455
tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate
CID 86642085
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
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
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-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68532315
2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid
CID 66098475
2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
CID 107476776
[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481633
2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115056
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266
2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68530667

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 68525070) is 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is COc1ccc(-c2nn3c(C)cc(C(=O)O)c3c(=O)n2C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is OFDOKUZMOVZOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-8-6-11(16(22)23)13-15(21)19(2)14(18-20(8)13)10-5-4-9(24-3)7-12(10)17/h4-7H,1-3H3,(H,22,23).
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 347.76 g/mol, XLogP of 2.37, 3 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)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 68525070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).