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

C9H5ClF3N3O — CID 63384165

IUPAC3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(-n2cnnc2Cl)cc1
InChIInChI=1S/C9H5ClF3N3O/c10-8-15-14-5-16(8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H
InChIKeyNBKKHEOODXORFN-UHFFFAOYSA-N
MW263.61 g/mol
LogP2.82
Rot. Bonds2

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

3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 63384165) has the molecular formula C9H5ClF3N3O and a molecular weight of 263.61 g/mol. Its IUPAC name is 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID63384165
Molecular FormulaC9H5ClF3N3O
Molecular Weight263.61 g/mol
Exact Mass263.01
IUPAC Name3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(-n2cnnc2Cl)cc1
InChIInChI=1S/C9H5ClF3N3O/c10-8-15-14-5-16(8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H
InChIKeyNBKKHEOODXORFN-UHFFFAOYSA-N
XLogP2.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 63384165) is 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is FC(F)(F)Oc1ccc(-n2cnnc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is NBKKHEOODXORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O/c10-8-15-14-5-16(8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H.
What are the key properties of 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 263.61 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 63384165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).