ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C11H22F3N3 — CID 170573406

IUPACethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC.CC.CC(C)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3.2C2H6/c1-5(2)6-11-4-13(12-6)3-7(8,9)10;2*1-2/h4-5H,3H2,1-2H3;2*1-2H3
InChIKeyBBJJASFBKBYYAY-UHFFFAOYSA-N
MW253.31 g/mol
LogP4.02
Rot. Bonds2

About ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 170573406) has the molecular formula C11H22F3N3 and a molecular weight of 253.31 g/mol. Its IUPAC name is ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID170573406
Molecular FormulaC11H22F3N3
Molecular Weight253.31 g/mol
Exact Mass253.18
IUPAC Nameethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC.CC.CC(C)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3.2C2H6/c1-5(2)6-11-4-13(12-6)3-7(8,9)10;2*1-2/h4-5H,3H2,1-2H3;2*1-2H3
InChIKeyBBJJASFBKBYYAY-UHFFFAOYSA-N
XLogP4.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 170573406) is ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC.CC.CC(C)c1ncn(CC(F)(F)F)n1.
What is the InChIKey of ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is BBJJASFBKBYYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3.2C2H6/c1-5(2)6-11-4-13(12-6)3-7(8,9)10;2*1-2/h4-5H,3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 253.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 170573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).