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

C6H9N3O2 — CID 156527757

IUPAC4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1[C@H]1CCOC1
InChIInChI=1S/C6H9N3O2/c10-6-8-7-4-9(6)5-1-2-11-3-5/h4-5H,1-3H2,(H,8,10)/t5-/m0/s1
InChIKeyDPCBXFHQCDSKPR-YFKPBYRVSA-N
MW155.16 g/mol
LogP-0.47
Rot. Bonds1

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

4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 156527757) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID156527757
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1[C@H]1CCOC1
InChIInChI=1S/C6H9N3O2/c10-6-8-7-4-9(6)5-1-2-11-3-5/h4-5H,1-3H2,(H,8,10)/t5-/m0/s1
InChIKeyDPCBXFHQCDSKPR-YFKPBYRVSA-N
XLogP-0.47
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one (CID 156527757) is 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1[C@H]1CCOC1.
What is the InChIKey of 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is DPCBXFHQCDSKPR-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O2/c10-6-8-7-4-9(6)5-1-2-11-3-5/h4-5H,1-3H2,(H,8,10)/t5-/m0/s1.
What are the key properties of 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one?
4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 155.16 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 156527757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).