4-propyl-1,2,4-triazole-3-carbaldehyde

C6H9N3O — CID 22938686

IUPAC4-propyl-1,2,4-triazole-3-carbaldehyde
SMILESCCCn1cnnc1C=O
InChIInChI=1S/C6H9N3O/c1-2-3-9-5-7-8-6(9)4-10/h4-5H,2-3H2,1H3
InChIKeySIWDLHCZHLPJAX-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.50
Rot. Bonds3

About 4-propyl-1,2,4-triazole-3-carbaldehyde

4-propyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 22938686) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-propyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-propyl-1,2,4-triazole-3-carbaldehyde
PubChem CID22938686
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-propyl-1,2,4-triazole-3-carbaldehyde
SMILESCCCn1cnnc1C=O
InChIInChI=1S/C6H9N3O/c1-2-3-9-5-7-8-6(9)4-10/h4-5H,2-3H2,1H3
InChIKeySIWDLHCZHLPJAX-UHFFFAOYSA-N
XLogP0.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-propyl-1,2,4-triazol-3-yl)ethenyl]aniline
CID 113290777
3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
CID 115395149
3-(2-fluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 130561805
3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
CID 115395009
1-(4-propyl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
CID 47000737
ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
CID 79472088
4-amino-1,2,4-triazole-3-carbaldehyde
CID 174371172
1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
CID 66154390
4-propyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115394961
3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
N-ethyl-2-(4-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62817837
2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 62694477

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-propyl-1,2,4-triazole-3-carbaldehyde (CID 22938686) is 4-propyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-propyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-propyl-1,2,4-triazole-3-carbaldehyde is CCCn1cnnc1C=O.
What is the InChIKey of 4-propyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is SIWDLHCZHLPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-2-3-9-5-7-8-6(9)4-10/h4-5H,2-3H2,1H3.
What are the key properties of 4-propyl-1,2,4-triazole-3-carbaldehyde?
4-propyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 139.16 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 22938686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).