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

C7H12N4O2 — CID 137274231

IUPAC3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC[C@H](O)C2)[nH]1
InChIInChI=1S/C7H12N4O2/c12-5-1-2-11(3-5)4-6-8-7(13)10-9-6/h5,12H,1-4H2,(H2,8,9,10,13)/t5-/m0/s1
InChIKeyKDIUBKAEUPCDSL-YFKPBYRVSA-N
MW184.20 g/mol
LogP-1.34
Rot. Bonds2

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

3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137274231) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137274231
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC[C@H](O)C2)[nH]1
InChIInChI=1S/C7H12N4O2/c12-5-1-2-11(3-5)4-6-8-7(13)10-9-6/h5,12H,1-4H2,(H2,8,9,10,13)/t5-/m0/s1
InChIKeyKDIUBKAEUPCDSL-YFKPBYRVSA-N
XLogP-1.34
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137274231) is 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CC[C@H](O)C2)[nH]1.
What is the InChIKey of 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KDIUBKAEUPCDSL-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N4O2/c12-5-1-2-11(3-5)4-6-8-7(13)10-9-6/h5,12H,1-4H2,(H2,8,9,10,13)/t5-/m0/s1.
What are the key properties of 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 184.20 g/mol, XLogP of -1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).