4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C6H8F3N3O — CID 103213667

IUPAC4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCn1cnnc1COCC(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-12-4-10-11-5(12)2-13-3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyJPOSBZZEFOYNQO-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.89
Rot. Bonds3

About 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213667) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213667
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCn1cnnc1COCC(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-12-4-10-11-5(12)2-13-3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyJPOSBZZEFOYNQO-UHFFFAOYSA-N
XLogP0.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 15707893
3-(Diethoxymethyl)-4-methyl-4H-1,2,4-triazole
CID 20577141
(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
[4-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115409594
Ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031096
5-Methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031097
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
1-(Difluoromethyl)-5-(1-ethoxyethenyl)-1,2,4-triazole
CID 168866411
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
3-(Methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
CID 170538060
1-Fluoro-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 177033181

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213667) is 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is Cn1cnnc1COCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is JPOSBZZEFOYNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-12-4-10-11-5(12)2-13-3-6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 195.14 g/mol, XLogP of 0.89, 3 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-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).