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

C5H7N3O — CID 23284967

IUPAC3-(1H-1,2,4-triazol-5-yl)propanal
SMILESO=CCCc1ncn[nH]1
InChIInChI=1S/C5H7N3O/c9-3-1-2-5-6-4-7-8-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyWEBWYJJPXSOVEO-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.06
Rot. Bonds3

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

3-(1H-1,2,4-triazol-5-yl)propanal (PubChem CID 23284967) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)propanal.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)propanal
PubChem CID23284967
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name3-(1H-1,2,4-triazol-5-yl)propanal
SMILESO=CCCc1ncn[nH]1
InChIInChI=1S/C5H7N3O/c9-3-1-2-5-6-4-7-8-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyWEBWYJJPXSOVEO-UHFFFAOYSA-N
XLogP-0.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.06
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

4H-1,2,4-triazole-3-carbaldehyde
CID 22139674
2-(1H-1,2,4-triazol-3-yl)acetamide
CID 20107017
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873
1H-1,2,4-Triazole-5-ethanethioic acid
CID 18477006
2-(1H-1,2,4-triazol-3-yl)acetaldehyde
CID 21417244
1H-1,2,4-Triazole-3-carbaldehyde hydrochloride
CID 23138664
5-(1H-1,2,4-triazol-5-yl)pentanal
CID 23284937
2-(1H-1,2,4-triazol-3-yl)propanal
CID 23285057
6-(1H-1,2,4-triazol-5-yl)hexanal
CID 23285079
1-(1H-1,2,4-triazol-5-yl)pentan-3-one
CID 53852693
1-(1H-1,2,4-triazol-3-yl)propan-2-one
CID 54332799

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)propanal?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)propanal (CID 23284967) is 3-(1H-1,2,4-triazol-5-yl)propanal.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)propanal?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)propanal is O=CCCc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)propanal?
The InChIKey is WEBWYJJPXSOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c9-3-1-2-5-6-4-7-8-5/h3-4H,1-2H2,(H,6,7,8).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)propanal?
3-(1H-1,2,4-triazol-5-yl)propanal has a molecular weight of 125.13 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)propanal is sourced from PubChem (CID 23284967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).