2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H15F3N4 — CID 62566463

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1nc(C)n(C(C)CNCC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4/c1-6(4-13-5-9(10,11)12)16-8(3)14-7(2)15-16/h6,13H,4-5H2,1-3H3
InChIKeyWZMYFQZAQRZOSR-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.61
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62566463) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62566463
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1nc(C)n(C(C)CNCC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4/c1-6(4-13-5-9(10,11)12)16-8(3)14-7(2)15-16/h6,13H,4-5H2,1-3H3
InChIKeyWZMYFQZAQRZOSR-UHFFFAOYSA-N
XLogP1.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62566463) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is Cc1nc(C)n(C(C)CNCC(F)(F)F)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is WZMYFQZAQRZOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-6(4-13-5-9(10,11)12)16-8(3)14-7(2)15-16/h6,13H,4-5H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62566463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).