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

C7H16N4O — CID 164585055

IUPACethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCC.CNCc1n[nH]c(=O)n1C
InChIInChI=1S/C5H10N4O.C2H6/c1-6-3-4-7-8-5(10)9(4)2;1-2/h6H,3H2,1-2H3,(H,8,10);1-2H3
InChIKeyLOUJZUNGQPXFCZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.15
Rot. Bonds2

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

ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 164585055) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID164585055
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC Nameethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCC.CNCc1n[nH]c(=O)n1C
InChIInChI=1S/C5H10N4O.C2H6/c1-6-3-4-7-8-5(10)9(4)2;1-2/h6H,3H2,1-2H3,(H,8,10);1-2H3
InChIKeyLOUJZUNGQPXFCZ-UHFFFAOYSA-N
XLogP-0.15
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 122156630
3-(aminomethyl)-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 167725897
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81908907
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
3-(methylaminomethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013737
3,4-Dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 18726736
3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 134470058
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one hydrochloride
CID 135905243
5-(aminomethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136316459
3,4-dimethyl-1H-1,2,4-triazol-5-one;ethane
CID 141822296
ethane;5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 143847965
3,4-dimethyl-1H-1,2,4-triazol-5-one;methane
CID 144872764

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 164585055) is ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CC.CNCc1n[nH]c(=O)n1C.
What is the InChIKey of ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LOUJZUNGQPXFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O.C2H6/c1-6-3-4-7-8-5(10)9(4)2;1-2/h6H,3H2,1-2H3,(H,8,10);1-2H3.
What are the key properties of ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 172.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164585055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).