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

C10H18N4O2 — CID 102655115

IUPAC4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-10(2,3)14-8(12-13-9(14)16)7-4-6(15)5-11-7/h6-7,11,15H,4-5H2,1-3H3,(H,13,16)/t6-,7+/m1/s1
InChIKeyUJJPKCDMDFRAGP-RQJHMYQMSA-N
MW226.28 g/mol
LogP-0.28
Rot. Bonds1

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

4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 102655115) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID102655115
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-10(2,3)14-8(12-13-9(14)16)7-4-6(15)5-11-7/h6-7,11,15H,4-5H2,1-3H3,(H,13,16)/t6-,7+/m1/s1
InChIKeyUJJPKCDMDFRAGP-RQJHMYQMSA-N
XLogP-0.28
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (CID 102655115) is 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is CC(C)(C)n1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is UJJPKCDMDFRAGP-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(2,3)14-8(12-13-9(14)16)7-4-6(15)5-11-7/h6-7,11,15H,4-5H2,1-3H3,(H,13,16)/t6-,7+/m1/s1.
What are the key properties of 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).