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

C5H7N3O — CID 23285057

IUPAC2-(1H-1,2,4-triazol-5-yl)propanal
SMILESCC(C=O)c1ncn[nH]1
InChIInChI=1S/C5H7N3O/c1-4(2-9)5-6-3-7-8-5/h2-4H,1H3,(H,6,7,8)
InChIKeyIGDZGANTNSIIKI-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.11
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-yl)propanal (PubChem CID 23285057) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)propanal.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)propanal
PubChem CID23285057
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name2-(1H-1,2,4-triazol-5-yl)propanal
SMILESCC(C=O)c1ncn[nH]1
InChIInChI=1S/C5H7N3O/c1-4(2-9)5-6-3-7-8-5/h2-4H,1H3,(H,6,7,8)
InChIKeyIGDZGANTNSIIKI-UHFFFAOYSA-N
XLogP0.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.11
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

5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
3-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 83389337
(1S)-N,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 89012683
5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
[2-methyl-1-(1H-1,2,4-triazol-5-yl)propyl]hydrazine
CID 105230450
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
5-(1-chloropropyl)-1H-1,2,4-triazole
CID 67571292
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 71650519

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)propanal?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)propanal (CID 23285057) is 2-(1H-1,2,4-triazol-5-yl)propanal.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)propanal?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)propanal is CC(C=O)c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)propanal?
The InChIKey is IGDZGANTNSIIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4(2-9)5-6-3-7-8-5/h2-4H,1H3,(H,6,7,8).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)propanal?
2-(1H-1,2,4-triazol-5-yl)propanal has a molecular weight of 125.13 g/mol, XLogP of 0.11, 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)propanal is sourced from PubChem (CID 23285057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).