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

C7H9F3N4 — CID 162593219

IUPAC(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14)/t4-/m0/s1
InChIKeyCKHJBBCRHKWLHN-BYPYZUCNSA-N
MW206.17 g/mol
LogP1.40
Rot. Bonds3

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

(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine (PubChem CID 162593219) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
PubChem CID162593219
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14)/t4-/m0/s1
InChIKeyCKHJBBCRHKWLHN-BYPYZUCNSA-N
XLogP1.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine (CID 162593219) is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The canonical SMILES for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine is C=CC[C@H](N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The InChIKey is CKHJBBCRHKWLHN-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14)/t4-/m0/s1.
What are the key properties of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine has a molecular weight of 206.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 162593219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).