5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde

C5H5F2N3O — CID 58764215

IUPAC5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(C(F)F)nc1C=O
InChIInChI=1S/C5H5F2N3O/c1-10-3(2-11)8-5(9-10)4(6)7/h2,4H,1H3
InChIKeyYNUAUHGCJOBTPT-UHFFFAOYSA-N
MW161.11 g/mol
LogP0.57
Rot. Bonds2

About 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde

5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 58764215) has the molecular formula C5H5F2N3O and a molecular weight of 161.11 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID58764215
Molecular FormulaC5H5F2N3O
Molecular Weight161.11 g/mol
Exact Mass161.04
IUPAC Name5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(C(F)F)nc1C=O
InChIInChI=1S/C5H5F2N3O/c1-10-3(2-11)8-5(9-10)4(6)7/h2,4H,1H3
InChIKeyYNUAUHGCJOBTPT-UHFFFAOYSA-N
XLogP0.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 58764215) is 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde is Cn1nc(C(F)F)nc1C=O.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is YNUAUHGCJOBTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O/c1-10-3(2-11)8-5(9-10)4(6)7/h2,4H,1H3.
What are the key properties of 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 161.11 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 58764215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).