2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane

C19H16ClF3N4O — CID 143723773

IUPAC2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane
SMILESCC.N#CCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N4O.C2H6/c18-13-4-5-16(26-7-6-22)14(9-13)25-15(10-23-24-25)11-2-1-3-12(8-11)17(19,20)21;1-2/h1-5,8-10H,7H2;1-2H3
InChIKeyRDXHBRGTRXEFLK-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.54
Rot. Bonds4

About 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane

2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane (PubChem CID 143723773) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane
PubChem CID143723773
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane
SMILESCC.N#CCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N4O.C2H6/c18-13-4-5-16(26-7-6-22)14(9-13)25-15(10-23-24-25)11-2-1-3-12(8-11)17(19,20)21;1-2/h1-5,8-10H,7H2;1-2H3
InChIKeyRDXHBRGTRXEFLK-UHFFFAOYSA-N
XLogP5.54
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane?
The IUPAC name of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane (CID 143723773) is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane.
What is the SMILES notation for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane?
The canonical SMILES for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane is CC.N#CCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane?
The InChIKey is RDXHBRGTRXEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O.C2H6/c18-13-4-5-16(26-7-6-22)14(9-13)25-15(10-23-24-25)11-2-1-3-12(8-11)17(19,20)21;1-2/h1-5,8-10H,7H2;1-2H3.
What are the key properties of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane?
2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane has a molecular weight of 408.81 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile;ethane is sourced from PubChem (CID 143723773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).