3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

C9H6N4O2 — CID 135593869

IUPAC3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2nc3ccccc3o2)[nH]1
InChIInChI=1S/C9H6N4O2/c14-9-11-7(12-13-9)8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H2,11,12,13,14)
InChIKeyCLVYKGTUAXVAAI-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.91
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135593869) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135593869
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2nc3ccccc3o2)[nH]1
InChIInChI=1S/C9H6N4O2/c14-9-11-7(12-13-9)8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H2,11,12,13,14)
InChIKeyCLVYKGTUAXVAAI-UHFFFAOYSA-N
XLogP0.91
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dichloro-1H-imidazol-2-yl)-1,3-benzoxazole
CID 20511918
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-(1H-indazol-3-yl)-1,3-benzoxazole
CID 66524515
3-(1,3-benzoxazol-2-yl)-1H-pyridin-4-one
CID 140696136
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
6-(1,3-benzoxazol-2-yl)pyridin-3-ol
CID 136776961
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
CID 139174937
CID 139174937
2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole
CID 148810325

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135593869) is 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2nc3ccccc3o2)[nH]1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CLVYKGTUAXVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c14-9-11-7(12-13-9)8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H2,11,12,13,14).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 202.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135593869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).