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

C7H12N4O2 — CID 102655122

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C7H12N4O2/c1-11-6(9-10-7(11)13)5-2-4(12)3-8-5/h4-5,8,12H,2-3H2,1H3,(H,10,13)/t4-,5+/m1/s1
InChIKeyTZJIORSEDPJOSO-UHNVWZDZSA-N
MW184.20 g/mol
LogP-1.50
Rot. Bonds1

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

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 102655122) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID102655122
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C7H12N4O2/c1-11-6(9-10-7(11)13)5-2-4(12)3-8-5/h4-5,8,12H,2-3H2,1H3,(H,10,13)/t4-,5+/m1/s1
InChIKeyTZJIORSEDPJOSO-UHNVWZDZSA-N
XLogP-1.50
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.50
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-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (CID 102655122) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is TZJIORSEDPJOSO-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-11-6(9-10-7(11)13)5-2-4(12)3-8-5/h4-5,8,12H,2-3H2,1H3,(H,10,13)/t4-,5+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.20 g/mol, XLogP of -1.50, 1 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).