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

C12H7ClF3N5O — CID 139532593

IUPAC3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cn3cncn3)c(Cl)c2)no1
InChIInChI=1S/C12H7ClF3N5O/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
InChIKeyDDUXOLPEOKXIFH-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.05
Rot. Bonds3

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

3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532593) has the molecular formula C12H7ClF3N5O and a molecular weight of 329.67 g/mol. Its IUPAC name is 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532593
Molecular FormulaC12H7ClF3N5O
Molecular Weight329.67 g/mol
Exact Mass329.03
IUPAC Name3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cn3cncn3)c(Cl)c2)no1
InChIInChI=1S/C12H7ClF3N5O/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
InChIKeyDDUXOLPEOKXIFH-UHFFFAOYSA-N
XLogP3.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532683
3-[3-chloro-4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532626
3-[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532718
2-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 129196219
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460
3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532712
N-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-methoxyacetamide
CID 135326208
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
3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532704
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532593) is 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(Cn3cncn3)c(Cl)c2)no1.
What is the InChIKey of 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is DDUXOLPEOKXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5O/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-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 329.67 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).