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

C10H17F2N3O — CID 103213660

IUPAC4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1CCOCC(F)F
InChIInChI=1S/C10H17F2N3O/c1-10(2,3)15-7-13-14-9(15)4-5-16-6-8(11)12/h7-8H,4-6H2,1-3H3
InChIKeyDCSWEABTYAEXRU-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.86
Rot. Bonds5

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

4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213660) has the molecular formula C10H17F2N3O and a molecular weight of 233.26 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213660
Molecular FormulaC10H17F2N3O
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1CCOCC(F)F
InChIInChI=1S/C10H17F2N3O/c1-10(2,3)15-7-13-14-9(15)4-5-16-6-8(11)12/h7-8H,4-6H2,1-3H3
InChIKeyDCSWEABTYAEXRU-UHFFFAOYSA-N
XLogP1.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.86
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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
2-methyl-N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65649773
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 81671737
3-(Difluoromethyl)-1-(3-methoxypropyl)-1,2,4-triazole
CID 100760857
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103213652
4-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213653
4-Propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213655
4-Cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213657
4-Cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213658
4-Tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213659

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (CID 103213660) is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is CC(C)(C)n1cnnc1CCOCC(F)F.
What is the InChIKey of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is DCSWEABTYAEXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3O/c1-10(2,3)15-7-13-14-9(15)4-5-16-6-8(11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 233.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).