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

C7H11F3N4 — CID 167302907

IUPACN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4/c1-4(2)11-3-5-12-6(14-13-5)7(8,9)10/h4,11H,3H2,1-2H3,(H,12,13,14)
InChIKeySHMSUNJUSFFLLN-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.32
Rot. Bonds3

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

N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine (PubChem CID 167302907) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine
PubChem CID167302907
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4/c1-4(2)11-3-5-12-6(14-13-5)7(8,9)10/h4,11H,3H2,1-2H3,(H,12,13,14)
InChIKeySHMSUNJUSFFLLN-UHFFFAOYSA-N
XLogP1.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
1-(5-Methyl-1H-1,2,4-triazol-3-yl)methanamine
CID 1382012
US10227314, Example 5
CID 90032077
(3-methyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride
CID 52988119
3-(2-((propan-2-yl)amino)ethyl)-1H-1,2,4-triazol-5-amine
CID 61319572
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757605
1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 71757606
[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 75480800
(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 119056912
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperazine dihydrochloride
CID 121552793
methyl((5-methyl-1H-1,2,4-triazol-3-yl)methyl)amine hydrochloride
CID 132371470
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 139022449

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine (CID 167302907) is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine is CC(C)NCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine?
The InChIKey is SHMSUNJUSFFLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c1-4(2)11-3-5-12-6(14-13-5)7(8,9)10/h4,11H,3H2,1-2H3,(H,12,13,14).
What are the key properties of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine?
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine has a molecular weight of 208.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 167302907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).