1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine

C9H15F3N4 — CID 79790141

IUPAC1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCc1nnc(C(C)(N)C(F)(F)F)n1C(C)C
InChIInChI=1S/C9H15F3N4/c1-5(2)16-6(3)14-15-7(16)8(4,13)9(10,11)12/h5H,13H2,1-4H3
InChIKeyVVDLDMOMCHFEBE-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.90
Rot. Bonds2

About 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine

1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine (PubChem CID 79790141) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
PubChem CID79790141
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCc1nnc(C(C)(N)C(F)(F)F)n1C(C)C
InChIInChI=1S/C9H15F3N4/c1-5(2)16-6(3)14-15-7(16)8(4,13)9(10,11)12/h5H,13H2,1-4H3
InChIKeyVVDLDMOMCHFEBE-UHFFFAOYSA-N
XLogP1.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine (CID 79790141) is 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine is Cc1nnc(C(C)(N)C(F)(F)F)n1C(C)C.
What is the InChIKey of 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine?
The InChIKey is VVDLDMOMCHFEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-5(2)16-6(3)14-15-7(16)8(4,13)9(10,11)12/h5H,13H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine?
1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine has a molecular weight of 236.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine is sourced from PubChem (CID 79790141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).