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

C7H10F3N3O — CID 103213668

IUPAC4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C7H10F3N3O/c1-13-5-11-12-6(13)2-3-14-4-7(8,9)10/h5H,2-4H2,1H3
InChIKeyPKEDOQDLCUGFGY-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.94
Rot. Bonds4

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

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213668) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213668
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCn1cnnc1CCOCC(F)(F)F
InChIInChI=1S/C7H10F3N3O/c1-13-5-11-12-6(13)2-3-14-4-7(8,9)10/h5H,2-4H2,1H3
InChIKeyPKEDOQDLCUGFGY-UHFFFAOYSA-N
XLogP0.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.94
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

4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106302883
[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774
3-(3-bromopropyl)-4-methyl-1,2,4-triazole
CID 130876613
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethoxy]piperidine
CID 63875829
2,2-dimethoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63696017
4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 103777371
7-chloro-5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 103208767
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
CID 63330175
4-methyl-3-(5-methylhexyl)-1,2,4-triazole
CID 121323792

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213668) is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is Cn1cnnc1CCOCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is PKEDOQDLCUGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-13-5-11-12-6(13)2-3-14-4-7(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 209.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).