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

C8H14N4O2 — CID 102655131

IUPAC4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C8H14N4O2/c1-2-12-7(10-11-8(12)14)6-3-5(13)4-9-6/h5-6,9,13H,2-4H2,1H3,(H,11,14)/t5-,6+/m1/s1
InChIKeyXFWQMZHSYPEKHZ-RITPCOANSA-N
MW198.23 g/mol
LogP-1.01
Rot. Bonds2

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

4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 102655131) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID102655131
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C8H14N4O2/c1-2-12-7(10-11-8(12)14)6-3-5(13)4-9-6/h5-6,9,13H,2-4H2,1H3,(H,11,14)/t5-,6+/m1/s1
InChIKeyXFWQMZHSYPEKHZ-RITPCOANSA-N
XLogP-1.01
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655126
(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide
CID 172920503
4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655115
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102655116
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655119
4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655121
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655122
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655124
4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655125
4-cyclobutyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655127
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 113721107
4-cyclohexyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 113721108

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (CID 102655131) is 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is XFWQMZHSYPEKHZ-RITPCOANSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-12-7(10-11-8(12)14)6-3-5(13)4-9-6/h5-6,9,13H,2-4H2,1H3,(H,11,14)/t5-,6+/m1/s1.
What are the key properties of 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 198.23 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).