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

C12H11F2N3O2 — CID 79892222

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde
SMILESCc1nnc(COc2c(F)cc(C=O)cc2F)n1C
InChIInChI=1S/C12H11F2N3O2/c1-7-15-16-11(17(7)2)6-19-12-9(13)3-8(5-18)4-10(12)14/h3-5H,6H2,1-2H3
InChIKeyGECJZHOBNGZBGT-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.79
Rot. Bonds4

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde (PubChem CID 79892222) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde
PubChem CID79892222
Molecular FormulaC12H11F2N3O2
Molecular Weight267.23 g/mol
Exact Mass267.08
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde
SMILESCc1nnc(COc2c(F)cc(C=O)cc2F)n1C
InChIInChI=1S/C12H11F2N3O2/c1-7-15-16-11(17(7)2)6-19-12-9(13)3-8(5-18)4-10(12)14/h3-5H,6H2,1-2H3
InChIKeyGECJZHOBNGZBGT-UHFFFAOYSA-N
XLogP1.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.79
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]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde (CID 79892222) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde is Cc1nnc(COc2c(F)cc(C=O)cc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde?
The InChIKey is GECJZHOBNGZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7-15-16-11(17(7)2)6-19-12-9(13)3-8(5-18)4-10(12)14/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzaldehyde has a molecular weight of 267.23 g/mol, XLogP of 1.79, 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]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 79892222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).