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

C8H12F3N3O — CID 103213664

IUPAC4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCCCn1cnnc1COCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-2-3-14-6-12-13-7(14)4-15-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyNHKGMSHNVFKNEK-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.77
Rot. Bonds5

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

4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213664) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213664
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCCCn1cnnc1COCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-2-3-14-6-12-13-7(14)4-15-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyNHKGMSHNVFKNEK-UHFFFAOYSA-N
XLogP1.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Propyl-4H-1,2,4-triazole-3-methanol
CID 22938629
(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
CID 164637436
[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
[1-(3,3,3-Trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 142564328
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
(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 164920643
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
1-[(2,2-Difluorocyclopropyl)methyl]-5-(methoxymethyl)-1,2,4-triazole
CID 166825437

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213664) is 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is CCCn1cnnc1COCC(F)(F)F.
What is the InChIKey of 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is NHKGMSHNVFKNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-3-14-6-12-13-7(14)4-15-5-8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 223.20 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).