8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C18H20N4O2 — CID 11370742

IUPAC8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCc1cccc(C)c1CNc1cc(C(=O)O)cn2c(C)nnc12
InChIInChI=1S/C18H20N4O2/c1-4-13-7-5-6-11(2)15(13)9-19-16-8-14(18(23)24)10-22-12(3)20-21-17(16)22/h5-8,10,19H,4,9H2,1-3H3,(H,23,24)
InChIKeyJVQRZNJHNZGADH-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.22
Rot. Bonds5

About 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 11370742) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID11370742
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCc1cccc(C)c1CNc1cc(C(=O)O)cn2c(C)nnc12
InChIInChI=1S/C18H20N4O2/c1-4-13-7-5-6-11(2)15(13)9-19-16-8-14(18(23)24)10-22-12(3)20-21-17(16)22/h5-8,10,19H,4,9H2,1-3H3,(H,23,24)
InChIKeyJVQRZNJHNZGADH-UHFFFAOYSA-N
XLogP3.22
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 11370742) is 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CCc1cccc(C)c1CNc1cc(C(=O)O)cn2c(C)nnc12.
What is the InChIKey of 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is JVQRZNJHNZGADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-13-7-5-6-11(2)15(13)9-19-16-8-14(18(23)24)10-22-12(3)20-21-17(16)22/h5-8,10,19H,4,9H2,1-3H3,(H,23,24).
What are the key properties of 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 11370742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).