3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde

C5H3N5O2 — CID 63773186

IUPAC3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C5H3N5O2/c11-1-3-8-5(10-12-3)4-6-2-7-9-4/h1-2H,(H,6,7,9)
InChIKeySDQWJGJQGGCGKG-UHFFFAOYSA-N
MW165.11 g/mol
LogP-0.33
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde

3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 63773186) has the molecular formula C5H3N5O2 and a molecular weight of 165.11 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID63773186
Molecular FormulaC5H3N5O2
Molecular Weight165.11 g/mol
Exact Mass165.03
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C5H3N5O2/c11-1-3-8-5(10-12-3)4-6-2-7-9-4/h1-2H,(H,6,7,9)
InChIKeySDQWJGJQGGCGKG-UHFFFAOYSA-N
XLogP-0.33
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62946634
3-methyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 131159756
5-(methoxymethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944457
1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63346840
[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methanol
CID 63757610
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 80369346
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 103822758
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103824823
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 106397180
5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 106406325
N-(1,2,4-oxadiazol-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 106406336
2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107435974

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde (CID 63773186) is 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is SDQWJGJQGGCGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O2/c11-1-3-8-5(10-12-3)4-6-2-7-9-4/h1-2H,(H,6,7,9).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde?
3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 165.11 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 63773186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).