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

C13H20N4O3 — CID 134069580

IUPAC5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCn1cnnc1C1CCN(C(=O)CCCC(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-5-7-17(8-6-10)11(18)3-2-4-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYHBVNNQDMKXJMW-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.78
Rot. Bonds5

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

5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 134069580) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
PubChem CID134069580
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCn1cnnc1C1CCN(C(=O)CCCC(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-5-7-17(8-6-10)11(18)3-2-4-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYHBVNNQDMKXJMW-UHFFFAOYSA-N
XLogP0.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95841300
methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
CID 134069581
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 54876034
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027266
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
5-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 110482691
(2-ethylpyrimidin-5-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 72885363
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 126758367
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95728100

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid (CID 134069580) is 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid is Cn1cnnc1C1CCN(C(=O)CCCC(=O)O)CC1.
What is the InChIKey of 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is YHBVNNQDMKXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-5-7-17(8-6-10)11(18)3-2-4-12(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 134069580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).