ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

C11H22N4O — CID 143873025

IUPACethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCC.Cc1n[nH]c(=O)n1C1CCN(C)CC1
InChIInChI=1S/C9H16N4O.C2H6/c1-7-10-11-9(14)13(7)8-3-5-12(2)6-4-8;1-2/h8H,3-6H2,1-2H3,(H,11,14);1-2H3
InChIKeyUGFIQNGLTDRWHJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.17
Rot. Bonds1

About ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 143873025) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID143873025
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Nameethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCC.Cc1n[nH]c(=O)n1C1CCN(C)CC1
InChIInChI=1S/C9H16N4O.C2H6/c1-7-10-11-9(14)13(7)8-3-5-12(2)6-4-8;1-2/h8H,3-6H2,1-2H3,(H,11,14);1-2H3
InChIKeyUGFIQNGLTDRWHJ-UHFFFAOYSA-N
XLogP1.17
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 15105329
4-cyclopentyl-3-methyl-1H-1,2,4-triazol-5-one
CID 386151
7-amino-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
CID 138040837
3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
CID 71593915
3-(Piperidin-3-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81487694
7-amino-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 138040838
5-(2-aminoethyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948622
5-(piperidin-1-ylmethyl)-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50958863
4-cyclohexyl-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976975
4-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 57900230
3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
CID 68316635
7-Propan-2-yl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 126737425

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (CID 143873025) is ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is CC.Cc1n[nH]c(=O)n1C1CCN(C)CC1.
What is the InChIKey of ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is UGFIQNGLTDRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.C2H6/c1-7-10-11-9(14)13(7)8-3-5-12(2)6-4-8;1-2/h8H,3-6H2,1-2H3,(H,11,14);1-2H3.
What are the key properties of ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143873025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).