4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one

C8H13F2N3O2 — CID 154993471

IUPAC4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CO)n(CC(F)F)c1=O
InChIInChI=1S/C8H13F2N3O2/c1-5(2)13-8(15)12(3-6(9)10)7(4-14)11-13/h5-6,14H,3-4H2,1-2H3
InChIKeyZLMSGLULNRGWIP-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.38
Rot. Bonds4

About 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one

4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 154993471) has the molecular formula C8H13F2N3O2 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID154993471
Molecular FormulaC8H13F2N3O2
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CO)n(CC(F)F)c1=O
InChIInChI=1S/C8H13F2N3O2/c1-5(2)13-8(15)12(3-6(9)10)7(4-14)11-13/h5-6,14H,3-4H2,1-2H3
InChIKeyZLMSGLULNRGWIP-UHFFFAOYSA-N
XLogP0.38
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
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
4-Ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
CID 154674818
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 154993471) is 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1nc(CO)n(CC(F)F)c1=O.
What is the InChIKey of 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZLMSGLULNRGWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O2/c1-5(2)13-8(15)12(3-6(9)10)7(4-14)11-13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 221.21 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 154993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).