1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C9H12F6N4 — CID 103312094

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-2-19-6(17-4-18-19)3-5(16)7(8(10,11)12)9(13,14)15/h4-5,7H,2-3,16H2,1H3
InChIKeyNINGJTAJANOORA-UHFFFAOYSA-N
MW290.21 g/mol
LogP1.91
Rot. Bonds4

About 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312094) has the molecular formula C9H12F6N4 and a molecular weight of 290.21 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312094
Molecular FormulaC9H12F6N4
Molecular Weight290.21 g/mol
Exact Mass290.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-2-19-6(17-4-18-19)3-5(16)7(8(10,11)12)9(13,14)15/h4-5,7H,2-3,16H2,1H3
InChIKeyNINGJTAJANOORA-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-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

Related Compounds

3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine
CID 50988291
(1S)-1-cyclopentyl-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 137992965
cis-(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 67491054
3,3-Difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 77301762
4-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]piperidine
CID 84037116
4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
CID 84037654
(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 118643816
2-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123996450
4-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 146389227
1-(1,1-Difluoropropan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 157030837
5-Propan-2-yl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
CID 157031265
1-[(2R)-1,1-difluoropropan-2-yl]-5-propan-2-yl-1,2,4-triazole
CID 166500176

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312094) is 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is CCn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is NINGJTAJANOORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N4/c1-2-19-6(17-4-18-19)3-5(16)7(8(10,11)12)9(13,14)15/h4-5,7H,2-3,16H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 290.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).