3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole

C7H11F2N3O — CID 103213669

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCOCC(F)F
InChIInChI=1S/C7H11F2N3O/c1-12-5-10-11-7(12)2-3-13-4-6(8)9/h5-6H,2-4H2,1H3
InChIKeyNOKLRYLUDOAZIN-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.64
Rot. Bonds5

About 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole

3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 103213669) has the molecular formula C7H11F2N3O and a molecular weight of 191.18 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
PubChem CID103213669
Molecular FormulaC7H11F2N3O
Molecular Weight191.18 g/mol
Exact Mass191.09
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCOCC(F)F
InChIInChI=1S/C7H11F2N3O/c1-12-5-10-11-7(12)2-3-13-4-6(8)9/h5-6H,2-4H2,1H3
InChIKeyNOKLRYLUDOAZIN-UHFFFAOYSA-N
XLogP0.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-ol
CID 75360918
4-Methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185698
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671
3-(Difluoromethyl)-4-propyl-1,2,4-triazole
CID 115395069
3-Ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 122678546
4-(Difluoromethyl)-3-propan-2-yl-1,2,4-triazole
CID 139305113
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
3-Tert-butyl-4-(difluoromethyl)-1,2,4-triazole
CID 172122552
3-[(1S,2S)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805550
3-[(1R,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805680
3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805725
3-[(1R,2S)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole (CID 103213669) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is NOKLRYLUDOAZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O/c1-12-5-10-11-7(12)2-3-13-4-6(8)9/h5-6H,2-4H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 191.18 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 103213669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).