5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole

C8H13F2N3O — CID 103208736

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H13F2N3O/c1-2-7-11-8(13-12-7)3-4-14-5-6(9)10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyUWQNWGWEHAUCTC-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.19
Rot. Bonds6

About 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole

5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole (PubChem CID 103208736) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole
PubChem CID103208736
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H13F2N3O/c1-2-7-11-8(13-12-7)3-4-14-5-6(9)10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyUWQNWGWEHAUCTC-UHFFFAOYSA-N
XLogP1.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
5-(difluoromethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
CID 61351269
3-Methyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 43166770
(5-trifluoromethyl-2H-[1,2,4]triazol-3-yl)-acetic acid methyl ester
CID 58189158
5-propan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 59370368
5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 61337117
1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 90063970
3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 127012296
3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole
CID 131100663
ethane;1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 144561783

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole (CID 103208736) is 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole?
The InChIKey is UWQNWGWEHAUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-2-7-11-8(13-12-7)3-4-14-5-6(9)10/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole?
5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole has a molecular weight of 205.21 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 103208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).