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

C17H10ClF3N4O — CID 24998990

IUPAC2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N4O/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/h1-5,8-10H,7H2
InChIKeyMMKUTZOFCGWCCZ-UHFFFAOYSA-N
MW378.74 g/mol
LogP4.51
Rot. Bonds4

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

2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile (PubChem CID 24998990) has the molecular formula C17H10ClF3N4O and a molecular weight of 378.74 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile
PubChem CID24998990
Molecular FormulaC17H10ClF3N4O
Molecular Weight378.74 g/mol
Exact Mass378.05
IUPAC Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N4O/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/h1-5,8-10H,7H2
InChIKeyMMKUTZOFCGWCCZ-UHFFFAOYSA-N
XLogP4.51
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 54.51
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?
The IUPAC name of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile (CID 24998990) is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile is 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?
The InChIKey is MMKUTZOFCGWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O/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/h1-5,8-10H,7H2.
What are the key properties of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile?
2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]acetonitrile has a molecular weight of 378.74 g/mol, XLogP of 4.51, 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 is sourced from PubChem (CID 24998990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).