1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole

C12H10F3N3O — CID 57131821

IUPAC1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(C=CCn2cncn2)cc1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h1-6,8-9H,7H2
InChIKeyZJKSCCJWTZRNSO-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.89
Rot. Bonds4

About 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole

1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole (PubChem CID 57131821) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole
PubChem CID57131821
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(C=CCn2cncn2)cc1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h1-6,8-9H,7H2
InChIKeyZJKSCCJWTZRNSO-UHFFFAOYSA-N
XLogP2.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-methoxyphenyl)methyl)-1H-1,2,3,4-tetrazole
CID 10997805
1-[2-(4-benzylphenoxy)ethyl]-1H-1,2,4-triazole
CID 976124
1-[2-[2-[3-(Trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
CID 2199944
1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
CID 25170485
1-[(3R)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170665
1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170666
1-[(3R)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227417
1-[(3S)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227418
1-((4-methoxyphenyl)methyl)-1H-1,2,4-triazol-3-amine
CID 60911456
(E)-1-(2-fluoro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 156017450
N-[(E)-(4-methoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858566
1-[3-(4-fluorophenoxy)propyl]-1H-1,2,4-triazole
CID 2199969

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole?
The IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole (CID 57131821) is 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole is FC(F)(F)Oc1ccc(C=CCn2cncn2)cc1.
What is the InChIKey of 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole?
The InChIKey is ZJKSCCJWTZRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h1-6,8-9H,7H2.
What are the key properties of 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole?
1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole has a molecular weight of 269.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-1,2,4-triazole is sourced from PubChem (CID 57131821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).