2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one

C8H14N4O — CID 136966014

IUPAC2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCNCC2)[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-12-8(13)10-7(11-12)6-2-4-9-5-3-6/h6,9H,2-5H2,1H3,(H,10,11,13)
InChIKeyFQVJZQHEDGGCRM-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.42
Rot. Bonds1

About 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one

2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one (PubChem CID 136966014) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one
PubChem CID136966014
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCNCC2)[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-12-8(13)10-7(11-12)6-2-4-9-5-3-6/h6,9H,2-5H2,1H3,(H,10,11,13)
InChIKeyFQVJZQHEDGGCRM-UHFFFAOYSA-N
XLogP-0.42
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-2-piperidin-4-yl-4H-1,2,4-triazol-3-one;hydrochloride
CID 139026889
2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one
CID 136982040
3-methyl-8-piperidin-4-yl-7H-purine-2,6-dione
CID 82463934
7-methyl-2-piperidin-4-yl-1H-purin-6-one
CID 136922648
2-methyl-5-piperidin-4-yl-4-propyl-1,2,4-triazol-3-one
CID 112707871
8-piperidin-4-yl-3,7-dihydropurine-2,6-dione
CID 114402296
2,5-dimethyl-4H-1,2,4-triazol-3-one
CID 135541258
2-(azepan-4-yl)-1H-pyrimidin-6-one
CID 84664930
3-methyl-7-piperidin-4-ylpurine-2,6-dione
CID 82465471
3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 82466111
7-methyl-8-piperidin-4-yl-3-propylpurine-2,6-dione
CID 82464122
1-methyl-5-piperidin-4-ylpyrazol-3-amine
CID 83409077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one (CID 136966014) is 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one is Cn1nc(C2CCNCC2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one?
The InChIKey is FQVJZQHEDGGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-12-8(13)10-7(11-12)6-2-4-9-5-3-6/h6,9H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one?
2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).