4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid

C9H14N4O3 — CID 68745137

IUPAC4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cnc(CO)n2)CC1
InChIInChI=1S/C9H14N4O3/c14-5-8-10-6-13(11-8)7-1-3-12(4-2-7)9(15)16/h6-7,14H,1-5H2,(H,15,16)
InChIKeyKMFKEEKMZWDBOB-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.09
Rot. Bonds2

About 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid

4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 68745137) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid
PubChem CID68745137
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cnc(CO)n2)CC1
InChIInChI=1S/C9H14N4O3/c14-5-8-10-6-13(11-8)7-1-3-12(4-2-7)9(15)16/h6-7,14H,1-5H2,(H,15,16)
InChIKeyKMFKEEKMZWDBOB-UHFFFAOYSA-N
XLogP0.09
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid (CID 68745137) is 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2cnc(CO)n2)CC1.
What is the InChIKey of 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KMFKEEKMZWDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c14-5-8-10-6-13(11-8)7-1-3-12(4-2-7)9(15)16/h6-7,14H,1-5H2,(H,15,16).
What are the key properties of 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid?
4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68745137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).