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

C9H13F3N4 — CID 123505695

IUPAC3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
SMILESC=CC(C)CC(N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4/c1-3-5(2)4-6(13)7-14-8(16-15-7)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,15,16)
InChIKeyFCFCUCCXODUNGY-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.04
Rot. Bonds4

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

3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine (PubChem CID 123505695) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
PubChem CID123505695
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
SMILESC=CC(C)CC(N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4/c1-3-5(2)4-6(13)7-14-8(16-15-7)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,15,16)
InChIKeyFCFCUCCXODUNGY-UHFFFAOYSA-N
XLogP2.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-amine
CID 90079653
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 123830937
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
CID 163581983
[(2S)-4-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-2-yl]azanide
CID 159039515
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 162593219
1-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 165449595
1-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]-2-methylbutan-1-amine
CID 165848200
2-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butan-1-amine
CID 165849888
2-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 165849889
(1S,2S)-2-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butan-1-amine
CID 165946857
(1S,2S)-1-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]-2-methylbutan-1-amine
CID 165946862
(1R)-2-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 165947111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine (CID 123505695) is 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine is C=CC(C)CC(N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine?
The InChIKey is FCFCUCCXODUNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-3-5(2)4-6(13)7-14-8(16-15-7)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,15,16).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine?
3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine has a molecular weight of 234.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine is sourced from PubChem (CID 123505695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).