piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate

C8H12N4O2 — CID 91046540

IUPACpiperidin-1-yl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(ON1CCCCC1)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c13-8(7-9-6-10-11-7)14-12-4-2-1-3-5-12/h6H,1-5H2,(H,9,10,11)
InChIKeyVRVUZHTUHDBEBN-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.36
Rot. Bonds2

About piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate

piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate (PubChem CID 91046540) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namepiperidin-1-yl 1H-1,2,4-triazole-5-carboxylate
PubChem CID91046540
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namepiperidin-1-yl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(ON1CCCCC1)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c13-8(7-9-6-10-11-7)14-12-4-2-1-3-5-12/h6H,1-5H2,(H,9,10,11)
InChIKeyVRVUZHTUHDBEBN-UHFFFAOYSA-N
XLogP0.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate (CID 91046540) is piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate is O=C(ON1CCCCC1)c1ncn[nH]1.
What is the InChIKey of piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate?
The InChIKey is VRVUZHTUHDBEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-8(7-9-6-10-11-7)14-12-4-2-1-3-5-12/h6H,1-5H2,(H,9,10,11).
What are the key properties of piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate?
piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl 1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 91046540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).