(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine

C8H11FN4 — CID 166859713

IUPAC(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine
SMILES[H]/N=C(C(\F)=C/C)/n1nc(C)nc1C
InChIInChI=1S/C8H11FN4/c1-4-7(9)8(10)13-6(3)11-5(2)12-13/h4,10H,1-3H3/b7-4+,10-8+
InChIKeyHVLDVUAIMYNAQP-DAAQNPAKSA-N
MW182.20 g/mol
LogP1.59
Rot. Bonds1

About (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine

(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine (PubChem CID 166859713) has the molecular formula C8H11FN4 and a molecular weight of 182.20 g/mol. Its IUPAC name is (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine
PubChem CID166859713
Molecular FormulaC8H11FN4
Molecular Weight182.20 g/mol
Exact Mass182.10
IUPAC Name(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine
SMILES[H]/N=C(C(\F)=C/C)/n1nc(C)nc1C
InChIInChI=1S/C8H11FN4/c1-4-7(9)8(10)13-6(3)11-5(2)12-13/h4,10H,1-3H3/b7-4+,10-8+
InChIKeyHVLDVUAIMYNAQP-DAAQNPAKSA-N
XLogP1.59
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine?
The IUPAC name of (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine (CID 166859713) is (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine.
What is the SMILES notation for (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine?
The canonical SMILES for (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine is [H]/N=C(C(\F)=C/C)/n1nc(C)nc1C.
What is the InChIKey of (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine?
The InChIKey is HVLDVUAIMYNAQP-DAAQNPAKSA-N. The full InChI is InChI=1S/C8H11FN4/c1-4-7(9)8(10)13-6(3)11-5(2)12-13/h4,10H,1-3H3/b7-4+,10-8+.
What are the key properties of (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine?
(E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine has a molecular weight of 182.20 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluorobut-2-en-1-imine is sourced from PubChem (CID 166859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).