methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one

C12H23N5O2 — CID 160814982

IUPACmethane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESC.CC(C)n1cc[nH]c1=O.CC(C)n1nc[nH]c1=O
InChIInChI=1S/C6H10N2O.C5H9N3O.CH4/c1-5(2)8-4-3-7-6(8)9;1-4(2)8-5(9)6-3-7-8;/h3-5H,1-2H3,(H,7,9);3-4H,1-2H3,(H,6,7,9);1H4
InChIKeySEUAZEHDCQILCZ-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.55
Rot. Bonds2

About methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one

methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 160814982) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Namemethane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID160814982
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Namemethane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESC.CC(C)n1cc[nH]c1=O.CC(C)n1nc[nH]c1=O
InChIInChI=1S/C6H10N2O.C5H9N3O.CH4/c1-5(2)8-4-3-7-6(8)9;1-4(2)8-5(9)6-3-7-8;/h3-5H,1-2H3,(H,7,9);3-4H,1-2H3,(H,6,7,9);1H4
InChIKeySEUAZEHDCQILCZ-UHFFFAOYSA-N
XLogP1.55
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 160814982) is methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one is C.CC(C)n1cc[nH]c1=O.CC(C)n1nc[nH]c1=O.
What is the InChIKey of methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is SEUAZEHDCQILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C5H9N3O.CH4/c1-5(2)8-4-3-7-6(8)9;1-4(2)8-5(9)6-3-7-8;/h3-5H,1-2H3,(H,7,9);3-4H,1-2H3,(H,6,7,9);1H4.
What are the key properties of methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one?
methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 269.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-propan-2-yl-1H-imidazol-2-one;2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 160814982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).