3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C12H7F4N5O — CID 139532683

IUPAC3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cncn1
InChIInChI=1S/C12H7F4N5O/c13-9-3-7(10-19-11(22-20-10)12(14,15)16)1-2-8(9)4-21-6-17-5-18-21/h1-3,5-6H,4H2
InChIKeyRQEMVQJCUXDUSI-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.53
Rot. Bonds3

About 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532683) has the molecular formula C12H7F4N5O and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532683
Molecular FormulaC12H7F4N5O
Molecular Weight313.21 g/mol
Exact Mass313.06
IUPAC Name3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cncn1
InChIInChI=1S/C12H7F4N5O/c13-9-3-7(10-19-11(22-20-10)12(14,15)16)1-2-8(9)4-21-6-17-5-18-21/h1-3,5-6H,4H2
InChIKeyRQEMVQJCUXDUSI-UHFFFAOYSA-N
XLogP2.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532593
3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532704
3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532712
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366797
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 155193222
3-[3-chloro-4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532626
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
3-(3,5-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 110170443
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532683) is 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cncn1.
What is the InChIKey of 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is RQEMVQJCUXDUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N5O/c13-9-3-7(10-19-11(22-20-10)12(14,15)16)1-2-8(9)4-21-6-17-5-18-21/h1-3,5-6H,4H2.
What are the key properties of 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 313.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).