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

C7H10F3N3O — CID 103208731

IUPAC5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3O/c1-5-11-6(13-12-5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyGTCPHCHEIDNOOW-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.23
Rot. Bonds4

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

5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103208731) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103208731
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3O/c1-5-11-6(13-12-5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyGTCPHCHEIDNOOW-UHFFFAOYSA-N
XLogP1.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.23
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

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 7730544
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
5-(difluoromethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
CID 61351269
5-butyl-3-(difluoromethyl)-1H-1,2,4-triazole
CID 21899052
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-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-1,2,4-triazole
CID 59585171
5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 61337117
3-ethyl-5-(fluoromethyl)-1H-1,2,4-triazole
CID 89164601
1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 90063970

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103208731) is 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is Cc1nc(CCOCC(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is GTCPHCHEIDNOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-5-11-6(13-12-5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 209.17 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103208731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).