5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

C6H6F3N3O2 — CID 83884231

IUPAC5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-14-5-11-10-4(2-13)12(5)3-6(7,8)9/h2H,3H2,1H3
InChIKeyRSLVLXWNCVZXMN-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.66
Rot. Bonds3

About 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83884231) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83884231
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-14-5-11-10-4(2-13)12(5)3-6(7,8)9/h2H,3H2,1H3
InChIKeyRSLVLXWNCVZXMN-UHFFFAOYSA-N
XLogP0.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.66
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

4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
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
3-methoxy-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83872350
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
4-(Difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 140987706
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetaldehyde
CID 144219842

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83884231) is 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is COc1nnc(C=O)n1CC(F)(F)F.
What is the InChIKey of 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is RSLVLXWNCVZXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-14-5-11-10-4(2-13)12(5)3-6(7,8)9/h2H,3H2,1H3.
What are the key properties of 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 209.13 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83884231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).