3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H16N4O2 — CID 102655116

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-5(2)13-8(11-12-9(13)15)7-3-6(14)4-10-7/h5-7,10,14H,3-4H2,1-2H3,(H,12,15)/t6-,7+/m1/s1
InChIKeyHZNCWBJSMMCXMW-RQJHMYQMSA-N
MW212.25 g/mol
LogP-0.45
Rot. Bonds2

About 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 102655116) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID102655116
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-5(2)13-8(11-12-9(13)15)7-3-6(14)4-10-7/h5-7,10,14H,3-4H2,1-2H3,(H,12,15)/t6-,7+/m1/s1
InChIKeyHZNCWBJSMMCXMW-RQJHMYQMSA-N
XLogP-0.45
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 102655116) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HZNCWBJSMMCXMW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-5(2)13-8(11-12-9(13)15)7-3-6(14)4-10-7/h5-7,10,14H,3-4H2,1-2H3,(H,12,15)/t6-,7+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).