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

C5H7N3O2 — CID 83872350

IUPAC5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nc(C=O)n(C)n1
InChIInChI=1S/C5H7N3O2/c1-8-4(3-9)6-5(7-8)10-2/h3H,1-2H3
InChIKeyUSOMXWRPLSULMS-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.36
Rot. Bonds2

About 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde

5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872350) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83872350
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nc(C=O)n(C)n1
InChIInChI=1S/C5H7N3O2/c1-8-4(3-9)6-5(7-8)10-2/h3H,1-2H3
InChIKeyUSOMXWRPLSULMS-UHFFFAOYSA-N
XLogP-0.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
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
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-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 83872350) is 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde is COc1nc(C=O)n(C)n1.
What is the InChIKey of 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is USOMXWRPLSULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-8-4(3-9)6-5(7-8)10-2/h3H,1-2H3.
What are the key properties of 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 141.13 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).