(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine

C8H9F3N4 — CID 167516507

IUPAC(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
SMILESC=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)/b5-3+
InChIKeyXFCLUQARIUMRNK-HWKANZROSA-N
MW218.18 g/mol
LogP1.70
Rot. Bonds2

About (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine

(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine (PubChem CID 167516507) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
PubChem CID167516507
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
SMILESC=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)/b5-3+
InChIKeyXFCLUQARIUMRNK-HWKANZROSA-N
XLogP1.70
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
CID 167516506

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The IUPAC name of (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine (CID 167516507) is (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine is C=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The InChIKey is XFCLUQARIUMRNK-HWKANZROSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)/b5-3+.
What are the key properties of (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine has a molecular weight of 218.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine is sourced from PubChem (CID 167516507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).