5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid

C15H18N6O4 — CID 138001743

IUPAC5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESCCn1c(C2CCN(C(=O)c3cnc(C(=O)O)cn3)CC2)n[nH]c1=O
InChIInChI=1S/C15H18N6O4/c1-2-21-12(18-19-15(21)25)9-3-5-20(6-4-9)13(22)10-7-17-11(8-16-10)14(23)24/h7-9H,2-6H2,1H3,(H,19,25)(H,23,24)
InChIKeyXJBZGUPQDKCZOR-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.10
Rot. Bonds4

About 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid

5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 138001743) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
PubChem CID138001743
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESCCn1c(C2CCN(C(=O)c3cnc(C(=O)O)cn3)CC2)n[nH]c1=O
InChIInChI=1S/C15H18N6O4/c1-2-21-12(18-19-15(21)25)9-3-5-20(6-4-9)13(22)10-7-17-11(8-16-10)14(23)24/h7-9H,2-6H2,1H3,(H,19,25)(H,23,24)
InChIKeyXJBZGUPQDKCZOR-UHFFFAOYSA-N
XLogP0.10
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[3-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56713056
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154892223
3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-methyl-5-phenyl-1H-pyridin-2-one
CID 167769575
4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50971877
3-[1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56712868
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850
ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50971103
(4S)-4-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95128317
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 136518795
4-ethyl-3-[1-(2-quinazolin-4-yloxyacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50969210
5-(4-ethenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120690280

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid (CID 138001743) is 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid is CCn1c(C2CCN(C(=O)c3cnc(C(=O)O)cn3)CC2)n[nH]c1=O.
What is the InChIKey of 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is XJBZGUPQDKCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-2-21-12(18-19-15(21)25)9-3-5-20(6-4-9)13(22)10-7-17-11(8-16-10)14(23)24/h7-9H,2-6H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid?
5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 138001743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).