4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde

C13H12F3N3O2 — CID 63320128

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde
SMILESCc1nnc(COc2ccc(C=O)cc2C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N3O2/c1-8-17-18-12(19(8)2)7-21-11-4-3-9(6-20)5-10(11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeySJTFXKRCNONTQY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.53
Rot. Bonds4

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320128) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde
PubChem CID63320128
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde
SMILESCc1nnc(COc2ccc(C=O)cc2C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N3O2/c1-8-17-18-12(19(8)2)7-21-11-4-3-9(6-20)5-10(11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeySJTFXKRCNONTQY-UHFFFAOYSA-N
XLogP2.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde (CID 63320128) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde is Cc1nnc(COc2ccc(C=O)cc2C(F)(F)F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is SJTFXKRCNONTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8-17-18-12(19(8)2)7-21-11-4-3-9(6-20)5-10(11)13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 299.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).