2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C12H21N3O2 — CID 176773612

IUPAC2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC2(O)CC2)c(=O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)10-13-14(7-12(17)5-6-12)11(16)15(10)9(3)4/h8-9,17H,5-7H2,1-4H3
InChIKeyZMGFTXONAMFRIM-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.27
Rot. Bonds4

About 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773612) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773612
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC2(O)CC2)c(=O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)10-13-14(7-12(17)5-6-12)11(16)15(10)9(3)4/h8-9,17H,5-7H2,1-4H3
InChIKeyZMGFTXONAMFRIM-UHFFFAOYSA-N
XLogP1.27
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773612) is 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(CC2(O)CC2)c(=O)n1C(C)C.
What is the InChIKey of 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is ZMGFTXONAMFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)10-13-14(7-12(17)5-6-12)11(16)15(10)9(3)4/h8-9,17H,5-7H2,1-4H3.
What are the key properties of 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).