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

C17H12ClF3N4O — CID 71079803

IUPAC2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1N1N=NCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O/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/h1-5,8-9,15H,7,10H2
InChIKeyIURJAMITHOZUOJ-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.19
Rot. Bonds4

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

2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile (PubChem CID 71079803) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile
PubChem CID71079803
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1N1N=NCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O/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/h1-5,8-9,15H,7,10H2
InChIKeyIURJAMITHOZUOJ-UHFFFAOYSA-N
XLogP5.19
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126298514
(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole
CID 139205001
2-(5-chloro-2-cyclopropylphenoxy)acetonitrile
CID 54509277
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
CID 20536126
2-(2,5-dichlorophenoxy)acetonitrile
CID 3361196
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
acetonitrile;1-[4-(4-chlorophenoxy)phenyl]-2-methylidene-5-[3-(trifluoromethyl)phenyl]imidazolidine
CID 143702816
3-[[3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-1,2-oxazole-5-carboxylate
CID 154064021
1-(6,8-difluoroquinolin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 133495111
2-[6-methoxy-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
CID 22993369
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile (CID 71079803) is 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile is N#CCOc1ccc(Cl)cc1N1N=NCC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile?
The InChIKey is IURJAMITHOZUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/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/h1-5,8-9,15H,7,10H2.
What are the key properties of 2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile?
2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile has a molecular weight of 380.76 g/mol, XLogP of 5.19, 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]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile is sourced from PubChem (CID 71079803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).