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

C11H18N4O2 — CID 102655121

IUPAC4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CCCC1
InChIInChI=1S/C11H18N4O2/c16-8-5-9(12-6-8)10-13-14-11(17)15(10)7-3-1-2-4-7/h7-9,12,16H,1-6H2,(H,14,17)/t8-,9+/m1/s1
InChIKeyOHFMHMHMIMYSDK-BDAKNGLRSA-N
MW238.29 g/mol
LogP0.08
Rot. Bonds2

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

4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 102655121) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID102655121
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CCCC1
InChIInChI=1S/C11H18N4O2/c16-8-5-9(12-6-8)10-13-14-11(17)15(10)7-3-1-2-4-7/h7-9,12,16H,1-6H2,(H,14,17)/t8-,9+/m1/s1
InChIKeyOHFMHMHMIMYSDK-BDAKNGLRSA-N
XLogP0.08
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (CID 102655121) is 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is OHFMHMHMIMYSDK-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-8-5-9(12-6-8)10-13-14-11(17)15(10)7-3-1-2-4-7/h7-9,12,16H,1-6H2,(H,14,17)/t8-,9+/m1/s1.
What are the key properties of 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 238.29 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).