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

C4H5N3O — CID 15707895

IUPAC4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1cnnc1C=O
InChIInChI=1S/C4H5N3O/c1-7-3-5-6-4(7)2-8/h2-3H,1H3
InChIKeyYWHCWSOBIXRMBY-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.37
Rot. Bonds1

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

4-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 15707895) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 4-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID15707895
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1cnnc1C=O
InChIInChI=1S/C4H5N3O/c1-7-3-5-6-4(7)2-8/h2-3H,1H3
InChIKeyYWHCWSOBIXRMBY-UHFFFAOYSA-N
XLogP-0.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.37
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

1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 13624278
4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 15707890
1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 28064945
3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 58764215
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
4-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 84033070
3-bromo-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 84662356
3-bromo-1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 129972900
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978354

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-methyl-1,2,4-triazole-3-carbaldehyde (CID 15707895) is 4-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-methyl-1,2,4-triazole-3-carbaldehyde is Cn1cnnc1C=O.
What is the InChIKey of 4-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is YWHCWSOBIXRMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-7-3-5-6-4(7)2-8/h2-3H,1H3.
What are the key properties of 4-methyl-1,2,4-triazole-3-carbaldehyde?
4-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 15707895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).