piperidin-1-yl(1,2,4-triazol-1-yl)methanone

C8H12N4O — CID 127033071

IUPACpiperidin-1-yl(1,2,4-triazol-1-yl)methanone
SMILESO=C(N1CCCCC1)n1cncn1
InChIInChI=1S/C8H12N4O/c13-8(12-7-9-6-10-12)11-4-2-1-3-5-11/h6-7H,1-5H2
InChIKeyMEABOVRAOKSYQQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.73
Rot. Bonds

About piperidin-1-yl(1,2,4-triazol-1-yl)methanone

piperidin-1-yl(1,2,4-triazol-1-yl)methanone (PubChem CID 127033071) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is piperidin-1-yl(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Namepiperidin-1-yl(1,2,4-triazol-1-yl)methanone
PubChem CID127033071
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Namepiperidin-1-yl(1,2,4-triazol-1-yl)methanone
SMILESO=C(N1CCCCC1)n1cncn1
InChIInChI=1S/C8H12N4O/c13-8(12-7-9-6-10-12)11-4-2-1-3-5-11/h6-7H,1-5H2
InChIKeyMEABOVRAOKSYQQ-UHFFFAOYSA-N
XLogP0.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl(1,2,4-triazol-1-yl)methanone?
The IUPAC name of piperidin-1-yl(1,2,4-triazol-1-yl)methanone (CID 127033071) is piperidin-1-yl(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for piperidin-1-yl(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for piperidin-1-yl(1,2,4-triazol-1-yl)methanone is O=C(N1CCCCC1)n1cncn1.
What is the InChIKey of piperidin-1-yl(1,2,4-triazol-1-yl)methanone?
The InChIKey is MEABOVRAOKSYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c13-8(12-7-9-6-10-12)11-4-2-1-3-5-11/h6-7H,1-5H2.
What are the key properties of piperidin-1-yl(1,2,4-triazol-1-yl)methanone?
piperidin-1-yl(1,2,4-triazol-1-yl)methanone has a molecular weight of 180.21 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 127033071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).