3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid

C12H19N3O3 — CID 149064561

IUPAC3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid
SMILESCC(CC(=O)O)CC(=O)CCCc1nncn1C
InChIInChI=1S/C12H19N3O3/c1-9(7-12(17)18)6-10(16)4-3-5-11-14-13-8-15(11)2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyQMMSKIOWJUIZTI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.21
Rot. Bonds8

About 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid

3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid (PubChem CID 149064561) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid.

Molecular Properties

Compound Name3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid
PubChem CID149064561
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid
SMILESCC(CC(=O)O)CC(=O)CCCc1nncn1C
InChIInChI=1S/C12H19N3O3/c1-9(7-12(17)18)6-10(16)4-3-5-11-14-13-8-15(11)2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyQMMSKIOWJUIZTI-UHFFFAOYSA-N
XLogP1.21
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid?
The IUPAC name of 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid (CID 149064561) is 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid.
What is the SMILES notation for 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid?
The canonical SMILES for 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid is CC(CC(=O)O)CC(=O)CCCc1nncn1C.
What is the InChIKey of 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid?
The InChIKey is QMMSKIOWJUIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(7-12(17)18)6-10(16)4-3-5-11-14-13-8-15(11)2/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid?
3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid is sourced from PubChem (CID 149064561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).