2-(1H-1,2,4-triazol-5-yl)acetaldehyde

C4H5N3O — CID 21417244

IUPAC2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CCc1ncn[nH]1
InChIInChI=1S/C4H5N3O/c8-2-1-4-5-3-6-7-4/h2-3H,1H2,(H,5,6,7)
InChIKeyRMHYRFRMOASNIS-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.45
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-yl)acetaldehyde

2-(1H-1,2,4-triazol-5-yl)acetaldehyde (PubChem CID 21417244) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)acetaldehyde
PubChem CID21417244
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CCc1ncn[nH]1
InChIInChI=1S/C4H5N3O/c8-2-1-4-5-3-6-7-4/h2-3H,1H2,(H,5,6,7)
InChIKeyRMHYRFRMOASNIS-UHFFFAOYSA-N
XLogP-0.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
4H-1,2,4-triazole-3-carbaldehyde
CID 22139674
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
2-(1H-1,2,4-triazol-3-yl)acetamide
CID 20107017
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
2-(1H-1,2,4-triazol-3-yl)ethan-1-ol
CID 22140765
1,1,1-trifluoro-3-(1H-1,2,4-triazol-3-yl)propan-2-one
CID 165837670
1H-1,2,4-Triazole-5-ethanethioic acid
CID 18477006
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
CID 18770369
5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 20341446
1H-1,2,4-Triazole-3-carbaldehyde hydrochloride
CID 23138664
5-(1H-1,2,4-triazol-5-yl)pentanal
CID 23284937

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetaldehyde (CID 21417244) is 2-(1H-1,2,4-triazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)acetaldehyde is O=CCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The InChIKey is RMHYRFRMOASNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c8-2-1-4-5-3-6-7-4/h2-3H,1H2,(H,5,6,7).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
2-(1H-1,2,4-triazol-5-yl)acetaldehyde has a molecular weight of 111.10 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)acetaldehyde is sourced from PubChem (CID 21417244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).