[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine

C14H15FN4 — CID 82204774

IUPAC[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
SMILESC=CCn1nnc(CN)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-2-9-19-14(13(10-16)17-18-19)8-5-11-3-6-12(15)7-4-11/h2-8H,1,9-10,16H2/b8-5+
InChIKeySIMMRUQOSZVYSI-VMPITWQZSA-N
MW258.30 g/mol
LogP2.23
Rot. Bonds5

About [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine

[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine (PubChem CID 82204774) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
PubChem CID82204774
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
SMILESC=CCn1nnc(CN)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-2-9-19-14(13(10-16)17-18-19)8-5-11-3-6-12(15)7-4-11/h2-8H,1,9-10,16H2/b8-5+
InChIKeySIMMRUQOSZVYSI-VMPITWQZSA-N
XLogP2.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-ethyltriazol-4-yl]methanamine
CID 82207512
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyltriazol-4-yl]methanol
CID 82207834
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82202448
[1-(4-methylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazol-4-yl]methanamine
CID 82199235
(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
CID 82204740
4-[5-[(E)-2-(4-fluorophenyl)ethenyl]-4-(hydroxymethyl)triazol-1-yl]phenol
CID 94935692
[1-cyclopropyl-5-(4-fluorophenyl)triazol-4-yl]methanamine
CID 105490807
[5-[(E)-2-phenylethenyl]-1-(1-phenylethyl)triazol-4-yl]methanamine
CID 82206285
1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962604
[1-[(4-fluorophenyl)methyl]-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82203571

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine?
The IUPAC name of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine (CID 82204774) is [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine?
The canonical SMILES for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine is C=CCn1nnc(CN)c1/C=C/c1ccc(F)cc1.
What is the InChIKey of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine?
The InChIKey is SIMMRUQOSZVYSI-VMPITWQZSA-N. The full InChI is InChI=1S/C14H15FN4/c1-2-9-19-14(13(10-16)17-18-19)8-5-11-3-6-12(15)7-4-11/h2-8H,1,9-10,16H2/b8-5+.
What are the key properties of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine?
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine has a molecular weight of 258.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine is sourced from PubChem (CID 82204774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).