(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine

C9H9F3N4 — CID 156683306

IUPAC(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N4/c1-6(4-2-3-5-13)7-14-8(16-15-7)9(10,11)12/h2-5,13H,1H3,(H,14,15,16)/b3-2-,6-4+,13-5+
InChIKeyOUYVREDCANXPJI-ZATWWTPMSA-N
MW230.19 g/mol
LogP2.43
Rot. Bonds3

About (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine

(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine (PubChem CID 156683306) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
PubChem CID156683306
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N4/c1-6(4-2-3-5-13)7-14-8(16-15-7)9(10,11)12/h2-5,13H,1H3,(H,14,15,16)/b3-2-,6-4+,13-5+
InChIKeyOUYVREDCANXPJI-ZATWWTPMSA-N
XLogP2.43
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
CID 58163045
(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 137213262
(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
CID 137447853
3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine
CID 146184172
N,N-dimethyl-5-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-3-amine
CID 123330850
N-[(1Z,3E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)penta-1,3-dienyl]methanimine
CID 132126166
(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine
CID 143913725
[3-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-5-yl]methanamine
CID 144296035
(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine
CID 144523482
5-ethenyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
CID 156315126
(Z,E)-N-(methylideneamino)-2-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
CID 172246237
5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
CID 143106811

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine (CID 156683306) is (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine is [H]/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The InChIKey is OUYVREDCANXPJI-ZATWWTPMSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-6(4-2-3-5-13)7-14-8(16-15-7)9(10,11)12/h2-5,13H,1H3,(H,14,15,16)/b3-2-,6-4+,13-5+.
What are the key properties of (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine has a molecular weight of 230.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 156683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).