3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid

C12H19N5O4 — CID 64523342

IUPAC3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)NCc2ncn[nH]2)CC1
InChIInChI=1S/C12H19N5O4/c18-11(19)3-6-21-9-1-4-17(5-2-9)12(20)13-7-10-14-8-15-16-10/h8-9H,1-7H2,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyPJOXQRHUGKVGNI-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.03
Rot. Bonds6

About 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid

3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 64523342) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid
PubChem CID64523342
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)NCc2ncn[nH]2)CC1
InChIInChI=1S/C12H19N5O4/c18-11(19)3-6-21-9-1-4-17(5-2-9)12(20)13-7-10-14-8-15-16-10/h8-9H,1-7H2,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyPJOXQRHUGKVGNI-UHFFFAOYSA-N
XLogP-0.03
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid (CID 64523342) is 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C(=O)NCc2ncn[nH]2)CC1.
What is the InChIKey of 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is PJOXQRHUGKVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c18-11(19)3-6-21-9-1-4-17(5-2-9)12(20)13-7-10-14-8-15-16-10/h8-9H,1-7H2,(H,13,20)(H,18,19)(H,14,15,16).
What are the key properties of 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 64523342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).