2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one

C9H15F2N3O2 — CID 164708136

IUPAC2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CO)n(CC(F)F)c1=O
InChIInChI=1S/C9H15F2N3O2/c1-9(2,3)14-8(16)13(4-6(10)11)7(5-15)12-14/h6,15H,4-5H2,1-3H3
InChIKeyCMLYBHUTYWIQOX-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.56
Rot. Bonds3

About 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164708136) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164708136
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CO)n(CC(F)F)c1=O
InChIInChI=1S/C9H15F2N3O2/c1-9(2,3)14-8(16)13(4-6(10)11)7(5-15)12-14/h6,15H,4-5H2,1-3H3
InChIKeyCMLYBHUTYWIQOX-UHFFFAOYSA-N
XLogP0.56
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163
2-Tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708137
2-Tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 164708139
2-Tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
CID 164708140
4-tert-butyl-1-(2-hydroxyethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953651

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164708136) is 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one is CC(C)(C)n1nc(CO)n(CC(F)F)c1=O.
What is the InChIKey of 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is CMLYBHUTYWIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-9(2,3)14-8(16)13(4-6(10)11)7(5-15)12-14/h6,15H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 235.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164708136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).