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

C10H19N3O2 — CID 129132214

IUPAC2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC[C@H]([C@H](C)O)n1ncn(C(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-9(8(4)14)13-10(15)12(6-11-13)7(2)3/h6-9,14H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyXVWYTBSWARKXIV-DTWKUNHWSA-N
MW213.28 g/mol
LogP0.96
Rot. Bonds4

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

2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 129132214) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID129132214
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC[C@H]([C@H](C)O)n1ncn(C(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-9(8(4)14)13-10(15)12(6-11-13)7(2)3/h6-9,14H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyXVWYTBSWARKXIV-DTWKUNHWSA-N
XLogP0.96
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 129132214) is 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC[C@H]([C@H](C)O)n1ncn(C(C)C)c1=O.
What is the InChIKey of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is XVWYTBSWARKXIV-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-5-9(8(4)14)13-10(15)12(6-11-13)7(2)3/h6-9,14H,5H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 129132214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).