2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one

C7H12FN3O2 — CID 68685166

IUPAC2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CC[C@H](O)F)c(=O)n1C
InChIInChI=1S/C7H12FN3O2/c1-5-9-11(4-3-6(8)12)7(13)10(5)2/h6,12H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyJTWBEQZKUUZWPB-LURJTMIESA-N
MW189.19 g/mol
LogP-0.43
Rot. Bonds3

About 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 68685166) has the molecular formula C7H12FN3O2 and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID68685166
Molecular FormulaC7H12FN3O2
Molecular Weight189.19 g/mol
Exact Mass189.09
IUPAC Name2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CC[C@H](O)F)c(=O)n1C
InChIInChI=1S/C7H12FN3O2/c1-5-9-11(4-3-6(8)12)7(13)10(5)2/h6,12H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyJTWBEQZKUUZWPB-LURJTMIESA-N
XLogP-0.43
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 68685166) is 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(CC[C@H](O)F)c(=O)n1C.
What is the InChIKey of 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is JTWBEQZKUUZWPB-LURJTMIESA-N. The full InChI is InChI=1S/C7H12FN3O2/c1-5-9-11(4-3-6(8)12)7(13)10(5)2/h6,12H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 189.19 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 68685166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).