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

C11H21N3O2 — CID 130261467

IUPAC4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(C(C)(C)C)c1=O
InChIInChI=1S/C11H21N3O2/c1-6-9(8(2)15)14-10(16)13(7-12-14)11(3,4)5/h7-9,15H,6H2,1-5H3/t8-,9+/m1/s1
InChIKeyJDMFKEUBRXVZGT-BDAKNGLRSA-N
MW227.31 g/mol
LogP1.13
Rot. Bonds3

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

4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130261467) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130261467
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(C(C)(C)C)c1=O
InChIInChI=1S/C11H21N3O2/c1-6-9(8(2)15)14-10(16)13(7-12-14)11(3,4)5/h7-9,15H,6H2,1-5H3/t8-,9+/m1/s1
InChIKeyJDMFKEUBRXVZGT-BDAKNGLRSA-N
XLogP1.13
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
4-tert-butyl-2-[(2R,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130261461
2-[(2R,3R)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 130268016
2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 130268019

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130261467) is 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@@H](C)O)n1ncn(C(C)(C)C)c1=O.
What is the InChIKey of 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is JDMFKEUBRXVZGT-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-6-9(8(2)15)14-10(16)13(7-12-14)11(3,4)5/h7-9,15H,6H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of 4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
4-tert-butyl-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 227.31 g/mol, XLogP of 1.13, 3 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,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130261467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).