ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen

C5H15N3O — CID 166553587

IUPACethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
SMILESCC.Cc1n[nH]c(=O)[nH]1.[H][H].[H][H]
InChIInChI=1S/C3H5N3O.C2H6.2H2/c1-2-4-3(7)6-5-2;1-2;;/h1H3,(H2,4,5,6,7);1-2H3;2*1H
InChIKeyZUPBACVWFGGAJQ-UHFFFAOYSA-N
MW133.20 g/mol
LogP0.92
Rot. Bonds

About ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen

ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen (PubChem CID 166553587) has the molecular formula C5H15N3O and a molecular weight of 133.20 g/mol. Its IUPAC name is ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
PubChem CID166553587
Molecular FormulaC5H15N3O
Molecular Weight133.20 g/mol
Exact Mass133.12
IUPAC Nameethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
SMILESCC.Cc1n[nH]c(=O)[nH]1.[H][H].[H][H]
InChIInChI=1S/C3H5N3O.C2H6.2H2/c1-2-4-3(7)6-5-2;1-2;;/h1H3,(H2,4,5,6,7);1-2H3;2*1H
InChIKeyZUPBACVWFGGAJQ-UHFFFAOYSA-N
XLogP0.92
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
5-methyl-1H-1,2,4-triazol-3-ol
CID 135429738
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
3,4-Dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 18726736
4-(dimethylamino)-3-methyl-1H-1,2,4-triazol-5-one
CID 22908165
3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135708778
3-Butyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136038666
3-Butan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 136067163
2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one 2-propanolate
CID 136335645
3-Pentyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136360670

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen?
The IUPAC name of ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen (CID 166553587) is ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen.
What is the SMILES notation for ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen?
The canonical SMILES for ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen is CC.Cc1n[nH]c(=O)[nH]1.[H][H].[H][H].
What is the InChIKey of ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen?
The InChIKey is ZUPBACVWFGGAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O.C2H6.2H2/c1-2-4-3(7)6-5-2;1-2;;/h1H3,(H2,4,5,6,7);1-2H3;2*1H.
What are the key properties of ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen?
ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen has a molecular weight of 133.20 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen is sourced from PubChem (CID 166553587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).