2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine

C8H13F3N4 — CID 79789682

IUPAC2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine
SMILESCCn1c(C)nnc1C(C)(N)C(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-4-15-5(2)13-14-6(15)7(3,12)8(9,10)11/h4,12H2,1-3H3
InChIKeyCPMDMDZNITVTGM-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.34
Rot. Bonds2

About 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine

2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine (PubChem CID 79789682) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine
PubChem CID79789682
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine
SMILESCCn1c(C)nnc1C(C)(N)C(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-4-15-5(2)13-14-6(15)7(3,12)8(9,10)11/h4,12H2,1-3H3
InChIKeyCPMDMDZNITVTGM-UHFFFAOYSA-N
XLogP1.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine (CID 79789682) is 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine is CCn1c(C)nnc1C(C)(N)C(F)(F)F.
What is the InChIKey of 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine?
The InChIKey is CPMDMDZNITVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-4-15-5(2)13-14-6(15)7(3,12)8(9,10)11/h4,12H2,1-3H3.
What are the key properties of 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine?
2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine has a molecular weight of 222.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79789682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).