2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

C16H11F5N4O — CID 141246556

IUPAC2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccccc1-c1ncn(-c2ccc(OC(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H11F5N4O/c17-15(18,19)16(20,21)26-11-7-5-10(6-8-11)25-9-23-14(24-25)12-3-1-2-4-13(12)22/h1-9H,22H2
InChIKeyLQSYSTGDWUHRRJ-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.05
Rot. Bonds4

About 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 141246556) has the molecular formula C16H11F5N4O and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID141246556
Molecular FormulaC16H11F5N4O
Molecular Weight370.28 g/mol
Exact Mass370.09
IUPAC Name2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccccc1-c1ncn(-c2ccc(OC(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H11F5N4O/c17-15(18,19)16(20,21)26-11-7-5-10(6-8-11)25-9-23-14(24-25)12-3-1-2-4-13(12)22/h1-9H,22H2
InChIKeyLQSYSTGDWUHRRJ-UHFFFAOYSA-N
XLogP4.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 16724375
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
CID 118652313
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
3-fluoro-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677336
3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677327
1-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)urea
CID 118675038
2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
CID 138680796
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide
CID 162574532
2-(1-phenyl-1,2,4-triazol-3-yl)phenol
CID 135810285
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
CID 155373658

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 141246556) is 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is Nc1ccccc1-c1ncn(-c2ccc(OC(F)(F)C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is LQSYSTGDWUHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O/c17-15(18,19)16(20,21)26-11-7-5-10(6-8-11)25-9-23-14(24-25)12-3-1-2-4-13(12)22/h1-9H,22H2.
What are the key properties of 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 370.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 141246556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).