2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one

C8H15N3O2 — CID 130268019

IUPAC2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(C)c1=O
InChIInChI=1S/C8H15N3O2/c1-4-7(6(2)12)11-8(13)10(3)5-9-11/h5-7,12H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyUJNVZPBPYHPFTL-RQJHMYQMSA-N
MW185.23 g/mol
LogP-0.09
Rot. Bonds3

About 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one

2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 130268019) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
PubChem CID130268019
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(C)c1=O
InChIInChI=1S/C8H15N3O2/c1-4-7(6(2)12)11-8(13)10(3)5-9-11/h5-7,12H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyUJNVZPBPYHPFTL-RQJHMYQMSA-N
XLogP-0.09
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.09
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)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 130261459

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one (CID 130268019) is 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one is CC[C@@H]([C@@H](C)O)n1ncn(C)c1=O.
What is the InChIKey of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is UJNVZPBPYHPFTL-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-4-7(6(2)12)11-8(13)10(3)5-9-11/h5-7,12H,4H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one?
2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 185.23 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 130268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).