3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole

C7H9F2N3O — CID 175875277

IUPAC3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)(F)C1COC1
InChIInChI=1S/C7H9F2N3O/c1-12-4-10-11-6(12)7(8,9)5-2-13-3-5/h4-5H,2-3H2,1H3
InChIKeyQYBASHHCKUEDTI-UHFFFAOYSA-N
MW189.16 g/mol
LogP0.55
Rot. Bonds2

About 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole

3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 175875277) has the molecular formula C7H9F2N3O and a molecular weight of 189.16 g/mol. Its IUPAC name is 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID175875277
Molecular FormulaC7H9F2N3O
Molecular Weight189.16 g/mol
Exact Mass189.07
IUPAC Name3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)(F)C1COC1
InChIInChI=1S/C7H9F2N3O/c1-12-4-10-11-6(12)7(8,9)5-2-13-3-5/h4-5H,2-3H2,1H3
InChIKeyQYBASHHCKUEDTI-UHFFFAOYSA-N
XLogP0.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875223
3-[Fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875234
4-cyclopropyl-3-[(S)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875246
4-cyclopropyl-3-[(R)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875267
4-Ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875276
4-(Difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole
CID 175875312
3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875343
4-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213668
3-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
CID 103213669
4-Methyl-3-(oxetan-3-ylmethyl)-1,2,4-triazole
CID 150112732
4-Tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115394599
4-Ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115394886

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (CID 175875277) is 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(F)(F)C1COC1.
What is the InChIKey of 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is QYBASHHCKUEDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O/c1-12-4-10-11-6(12)7(8,9)5-2-13-3-5/h4-5H,2-3H2,1H3.
What are the key properties of 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 189.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175875277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).