3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole

C8H12F3N3 — CID 157030673

IUPAC3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3/c1-6(2)7-12-5-14(13-7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyFMVWNCZEPLPFCH-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.35
Rot. Bonds3

About 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole

3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 157030673) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID157030673
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3/c1-6(2)7-12-5-14(13-7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyFMVWNCZEPLPFCH-UHFFFAOYSA-N
XLogP2.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 157030673) is 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)c1ncn(CCC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is FMVWNCZEPLPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-6(2)7-12-5-14(13-7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 157030673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).