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

C12H19F3N4 — CID 167516506

IUPACethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
SMILESC=C.C=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1.CC
InChIInChI=1S/C8H9F3N4.C2H6.C2H4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11;2*1-2/h3H,2,12H2,1H3,(H,13,14,15);1-2H3;1-2H2/b5-3+;;
InChIKeyNJFFTNCSXZNCLZ-RQCPZROWSA-N
MW276.31 g/mol
LogP3.53
Rot. Bonds2

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

ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine (PubChem CID 167516506) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Nameethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
PubChem CID167516506
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Nameethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
SMILESC=C.C=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1.CC
InChIInChI=1S/C8H9F3N4.C2H6.C2H4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11;2*1-2/h3H,2,12H2,1H3,(H,13,14,15);1-2H3;1-2H2/b5-3+;;
InChIKeyNJFFTNCSXZNCLZ-RQCPZROWSA-N
XLogP3.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine
CID 167516507
5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole;molecular hydrogen
CID 143106810
(Z)-3-(3-cyclopenta-1,3-dien-1-yl-1H-1,2,4-triazol-5-yl)pent-2-en-2-amine
CID 143046635

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The IUPAC name of ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine (CID 167516506) is ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine.
What is the SMILES notation for ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The canonical SMILES for ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine is C=C.C=C(N)/C(=C\C)c1n[nH]c(C(F)(F)F)n1.CC.
What is the InChIKey of ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
The InChIKey is NJFFTNCSXZNCLZ-RQCPZROWSA-N. The full InChI is InChI=1S/C8H9F3N4.C2H6.C2H4/c1-3-5(4(2)12)6-13-7(15-14-6)8(9,10)11;2*1-2/h3H,2,12H2,1H3,(H,13,14,15);1-2H3;1-2H2/b5-3+;;.
What are the key properties of ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine?
ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine has a molecular weight of 276.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(3E)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-1,3-dien-2-amine is sourced from PubChem (CID 167516506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).