2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid

C9H14N4O3 — CID 114900012

IUPAC2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1ncnn1C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(8(15)16,7(14)10-2)4-6-11-5-12-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16)
InChIKeyRRPHLZJZDMLIRE-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.81
Rot. Bonds4

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

2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid (PubChem CID 114900012) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid
PubChem CID114900012
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1ncnn1C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(8(15)16,7(14)10-2)4-6-11-5-12-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16)
InChIKeyRRPHLZJZDMLIRE-UHFFFAOYSA-N
XLogP-0.81
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid
CID 62697589
2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64673278
1-amino-2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 66001850
2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79450172
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973062
2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid
CID 167989741
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
4,4-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 119063006
5-(methylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116555705
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 106489590
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid (CID 114900012) is 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid is CNC(=O)C(C)(Cc1ncnn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid?
The InChIKey is RRPHLZJZDMLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(8(15)16,7(14)10-2)4-6-11-5-12-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16).
What are the key properties of 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid?
2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 114900012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).