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

C11H19N5O2 — CID 99957532

IUPAC(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCn1ncnc1CN1CCN(C)[C@@H](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)/t9-/m1/s1
InChIKeyONYMKRFEWZNWFN-SECBINFHSA-N
MW253.31 g/mol
LogP-0.50
Rot. Bonds4

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

(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 99957532) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID99957532
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCn1ncnc1CN1CCN(C)[C@@H](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)/t9-/m1/s1
InChIKeyONYMKRFEWZNWFN-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 99957532) is (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is CCn1ncnc1CN1CCN(C)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is ONYMKRFEWZNWFN-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
(2R)-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 (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 99957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).