4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

C11H19N5O2 — CID 56715345

IUPAC4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCn1ncnc1CN1CCN(C)C(C(=O)O)C1
InChIInChI=1S/C11H19N5O2/c1-3-16-10(12-8-13-16)7-15-5-4-14(2)9(6-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyONYMKRFEWZNWFN-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.50
Rot. Bonds4

About 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 56715345) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID56715345
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCn1ncnc1CN1CCN(C)C(C(=O)O)C1
InChIInChI=1S/C11H19N5O2/c1-3-16-10(12-8-13-16)7-15-5-4-14(2)9(6-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyONYMKRFEWZNWFN-UHFFFAOYSA-N
XLogP-0.50
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid dihydrochloride
CID 132323943
methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate
CID 124621999
2-[(2-Propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257944
2-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266782
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 132323944
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylic acid
CID 167724267
2-(3-Methyl-1,2,4-triazol-1-yl)propanoic acid
CID 57907504
2-Amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 64582233
(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 89536289
(2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 89765561
(2S)-2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 89766122
2-Amino-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 89766123

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 56715345) is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is CCn1ncnc1CN1CCN(C)C(C(=O)O)C1.
What is the InChIKey of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is ONYMKRFEWZNWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-16-10(12-8-13-16)7-15-5-4-14(2)9(6-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 253.31 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56715345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).