(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine

C9H15F3N4 — CID 90079653

IUPAC(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine
SMILESCC(C)C[C@H](N)Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H15F3N4/c1-5(2)3-6(13)4-7-14-8(16-15-7)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,15,16)/t6-/m0/s1
InChIKeyUTJWTXCBZODMEB-LURJTMIESA-N
MW236.24 g/mol
LogP1.74
Rot. Bonds4

About (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine

(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine (PubChem CID 90079653) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine
PubChem CID90079653
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine
SMILESCC(C)C[C@H](N)Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H15F3N4/c1-5(2)3-6(13)4-7-14-8(16-15-7)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,15,16)/t6-/m0/s1
InChIKeyUTJWTXCBZODMEB-LURJTMIESA-N
XLogP1.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine?
The IUPAC name of (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine (CID 90079653) is (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine.
What is the SMILES notation for (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine?
The canonical SMILES for (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine is CC(C)C[C@H](N)Cc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine?
The InChIKey is UTJWTXCBZODMEB-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N4/c1-5(2)3-6(13)4-7-14-8(16-15-7)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine?
(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine has a molecular weight of 236.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine is sourced from PubChem (CID 90079653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).