piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone

C8H12N4O — CID 15294887

IUPACpiperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCCCC1
InChIInChI=1S/C8H12N4O/c13-8(7-9-6-10-11-7)12-4-2-1-3-5-12/h6H,1-5H2,(H,9,10,11)
InChIKeyCADQBQPVZGSUIX-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.43
Rot. Bonds1

About piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone

piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 15294887) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Namepiperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone
PubChem CID15294887
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Namepiperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCCCC1
InChIInChI=1S/C8H12N4O/c13-8(7-9-6-10-11-7)12-4-2-1-3-5-12/h6H,1-5H2,(H,9,10,11)
InChIKeyCADQBQPVZGSUIX-UHFFFAOYSA-N
XLogP0.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone (CID 15294887) is piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is CADQBQPVZGSUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c13-8(7-9-6-10-11-7)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-triazol-5-yl)methanone?
piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 180.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 15294887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).