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

C12H18N4O3 — CID 54875845

IUPAC4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-2-6-16(7-9)10(17)4-5-11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyBROLGOAMNLQNIW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.39
Rot. Bonds4

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

4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 54875845) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID54875845
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-2-6-16(7-9)10(17)4-5-11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyBROLGOAMNLQNIW-UHFFFAOYSA-N
XLogP0.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid (CID 54875845) is 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid is Cn1cnnc1C1CCCN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is BROLGOAMNLQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-2-6-16(7-9)10(17)4-5-11(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid?
4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 54875845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).