3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid

C11H18N4O3 — CID 62933562

IUPAC3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCn1cnnc1CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,5-10(17)18)4-9(16)12-6-8-14-13-7-15(8)3/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyGDQOVQJOZLCQHZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.32
Rot. Bonds6

About 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid

3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 62933562) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID62933562
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCn1cnnc1CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,5-10(17)18)4-9(16)12-6-8-14-13-7-15(8)3/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyGDQOVQJOZLCQHZ-UHFFFAOYSA-N
XLogP0.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (CID 62933562) is 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is Cn1cnnc1CNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is GDQOVQJOZLCQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,5-10(17)18)4-9(16)12-6-8-14-13-7-15(8)3/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).