3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid

C17H17N5O5 — CID 53213944

IUPAC3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3noc(C(=O)O)n3)c(=O)n(CC(C)C)c2=O)c1
InChIInChI=1S/C17H17N5O5/c1-9(2)8-21-15(23)12(13-18-14(16(24)25)27-20-13)19-22(17(21)26)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,24,25)
InChIKeyOOKGNKMWEAJGLP-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.11
Rot. Bonds5

About 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid

3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 53213944) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID53213944
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3noc(C(=O)O)n3)c(=O)n(CC(C)C)c2=O)c1
InChIInChI=1S/C17H17N5O5/c1-9(2)8-21-15(23)12(13-18-14(16(24)25)27-20-13)19-22(17(21)26)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,24,25)
InChIKeyOOKGNKMWEAJGLP-UHFFFAOYSA-N
XLogP1.11
TPSA133.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid (CID 53213944) is 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid is Cc1cccc(-n2nc(-c3noc(C(=O)O)n3)c(=O)n(CC(C)C)c2=O)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is OOKGNKMWEAJGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-9(2)8-21-15(23)12(13-18-14(16(24)25)27-20-13)19-22(17(21)26)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 371.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 53213944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).