ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane

C12H29N3O — CID 159880111

IUPACethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane
SMILESC.CC.CCC.CCn1nc(C)n(C)c1=O
InChIInChI=1S/C6H11N3O.C3H8.C2H6.CH4/c1-4-9-6(10)8(3)5(2)7-9;1-3-2;1-2;/h4H2,1-3H3;3H2,1-2H3;1-2H3;1H4
InChIKeyNTKMMJJTYVLFFR-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.99
Rot. Bonds1

About ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane

ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane (PubChem CID 159880111) has the molecular formula C12H29N3O and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane.

Molecular Properties

Compound Nameethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane
PubChem CID159880111
Molecular FormulaC12H29N3O
Molecular Weight231.38 g/mol
Exact Mass231.23
IUPAC Nameethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane
SMILESC.CC.CCC.CCn1nc(C)n(C)c1=O
InChIInChI=1S/C6H11N3O.C3H8.C2H6.CH4/c1-4-9-6(10)8(3)5(2)7-9;1-3-2;1-2;/h4H2,1-3H3;3H2,1-2H3;1-2H3;1H4
InChIKeyNTKMMJJTYVLFFR-UHFFFAOYSA-N
XLogP2.99
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane?
The IUPAC name of ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane (CID 159880111) is ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane.
What is the SMILES notation for ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane?
The canonical SMILES for ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane is C.CC.CCC.CCn1nc(C)n(C)c1=O.
What is the InChIKey of ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane?
The InChIKey is NTKMMJJTYVLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O.C3H8.C2H6.CH4/c1-4-9-6(10)8(3)5(2)7-9;1-3-2;1-2;/h4H2,1-3H3;3H2,1-2H3;1-2H3;1H4.
What are the key properties of ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane?
ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane has a molecular weight of 231.38 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane is sourced from PubChem (CID 159880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).