ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C9H16F3N3 — CID 168904284

IUPACethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC.CC(C)c1ncnn1CC(F)(F)F
InChIInChI=1S/C7H10F3N3.C2H6/c1-5(2)6-11-4-12-13(6)3-7(8,9)10;1-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyDSLJQOSAOSRBSE-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.99
Rot. Bonds2

About ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 168904284) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID168904284
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Nameethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC.CC(C)c1ncnn1CC(F)(F)F
InChIInChI=1S/C7H10F3N3.C2H6/c1-5(2)6-11-4-12-13(6)3-7(8,9)10;1-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyDSLJQOSAOSRBSE-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
CID 77085462
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
5-Methyl-1-(trifluoromethyl)-1,2,4-triazole
CID 150163375
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096

Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 168904284) is ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC.CC(C)c1ncnn1CC(F)(F)F.
What is the InChIKey of ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is DSLJQOSAOSRBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3.C2H6/c1-5(2)6-11-4-12-13(6)3-7(8,9)10;1-2/h4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 223.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 168904284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).