ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole

C8H14F3N3 — CID 157030912

IUPACethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC.Cc1ncnn1CCC(F)(F)F
InChIInChI=1S/C6H8F3N3.C2H6/c1-5-10-4-11-12(5)3-2-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyYABUOPRTHZGANG-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.57
Rot. Bonds2

About ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole

ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 157030912) has the molecular formula C8H14F3N3 and a molecular weight of 209.22 g/mol. Its IUPAC name is ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID157030912
Molecular FormulaC8H14F3N3
Molecular Weight209.22 g/mol
Exact Mass209.11
IUPAC Nameethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC.Cc1ncnn1CCC(F)(F)F
InChIInChI=1S/C6H8F3N3.C2H6/c1-5-10-4-11-12(5)3-2-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyYABUOPRTHZGANG-UHFFFAOYSA-N
XLogP2.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 157030912) is ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC.Cc1ncnn1CCC(F)(F)F.
What is the InChIKey of ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is YABUOPRTHZGANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3.C2H6/c1-5-10-4-11-12(5)3-2-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 209.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 157030912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).