4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole

C11H9ClF3N3 — CID 122539194

IUPAC4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole
SMILESCC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N3/c1-6(10-5-16-18-17-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyPDNXHICEPDOLGG-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.63
Rot. Bonds2

About 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole

4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole (PubChem CID 122539194) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole
PubChem CID122539194
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole
SMILESCC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N3/c1-6(10-5-16-18-17-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyPDNXHICEPDOLGG-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-chlorophenyl)-1H-1,2,3-triazole
CID 6409664
4-(5-chloro-2-methylphenyl)-2H-triazole
CID 60154724
4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole
CID 155559375
5-(2-Chlorophenyl)-1H-1,2,3-triazole
CID 9964258
4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole
CID 146425065
4-(3-chloro-2-methylphenyl)-2H-triazole
CID 60154727
4-[3-chloro-2-(2-cyclopentylethyl)phenyl]-2H-triazole
CID 155532757
4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole
CID 155566146
4-Fluoro-2-chlorophenyl triazole
CID 138455217
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile
CID 19778354
4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
CID 70461758
4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
CID 70502062

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole?
The IUPAC name of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole (CID 122539194) is 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole.
What is the SMILES notation for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole?
The canonical SMILES for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole is CC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole?
The InChIKey is PDNXHICEPDOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c1-6(10-5-16-18-17-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole?
4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole has a molecular weight of 275.66 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2H-triazole is sourced from PubChem (CID 122539194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).