4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one

C9H17N3O2 — CID 130261459

IUPAC4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESC[C@@H](O)Cn1ncn(C(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-7(13)5-12-8(14)11(6-10-12)9(2,3)4/h6-7,13H,5H2,1-4H3/t7-/m1/s1
InChIKeyUNPSTDUXVPFHFT-SSDOTTSWSA-N
MW199.25 g/mol
LogP0.18
Rot. Bonds2

About 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one

4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 130261459) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID130261459
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESC[C@@H](O)Cn1ncn(C(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-7(13)5-12-8(14)11(6-10-12)9(2,3)4/h6-7,13H,5H2,1-4H3/t7-/m1/s1
InChIKeyUNPSTDUXVPFHFT-SSDOTTSWSA-N
XLogP0.18
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-2-hydroxypropyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165595263
2-(3-Hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
CID 20789948
2-[(2S,3R)-3-hydroxybutan-2-yl]-4-methyl-1,2,4-triazol-3-one
CID 60003971
2-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-one
CID 103935454
2-[(2R)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-one
CID 103935455
4-tert-butyl-2-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 124088354
4-tert-butyl-2-[(2S,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 124088355
4-tert-butyl-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 124088373
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088769
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088770
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 129132214
4-tert-butyl-2-[(2R,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130261461

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 130261459) is 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one is C[C@@H](O)Cn1ncn(C(C)(C)C)c1=O.
What is the InChIKey of 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is UNPSTDUXVPFHFT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-7(13)5-12-8(14)11(6-10-12)9(2,3)4/h6-7,13H,5H2,1-4H3/t7-/m1/s1.
What are the key properties of 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one?
4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130261459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).