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

C5H5F2N3O — CID 140987706

IUPAC4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1C(F)F
InChIInChI=1S/C5H5F2N3O/c1-3-8-9-4(2-11)10(3)5(6)7/h2,5H,1H3
InChIKeyFKBSVMFMTWMCDW-UHFFFAOYSA-N
MW161.11 g/mol
LogP0.79
Rot. Bonds2

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

4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 140987706) has the molecular formula C5H5F2N3O and a molecular weight of 161.11 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID140987706
Molecular FormulaC5H5F2N3O
Molecular Weight161.11 g/mol
Exact Mass161.04
IUPAC Name4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1C(F)F
InChIInChI=1S/C5H5F2N3O/c1-3-8-9-4(2-11)10(3)5(6)7/h2,5H,1H3
InChIKeyFKBSVMFMTWMCDW-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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

4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
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
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
4-(2,2,2-Trifluoroethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83875032
5-(Difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde
CID 87819671
4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 97617301
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetaldehyde
CID 144219842
2-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 166825726

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde (CID 140987706) is 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde is Cc1nnc(C=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is FKBSVMFMTWMCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O/c1-3-8-9-4(2-11)10(3)5(6)7/h2,5H,1H3.
What are the key properties of 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 161.11 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 140987706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).