N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline

C17H13F3N4O3 — CID 162598654

IUPACN,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
SMILESON(O)c1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)27-15-8-6-13(7-9-15)23-11-21-16(22-23)10-3-12-1-4-14(5-2-12)24(25)26/h1-11,25-26H/b10-3+
InChIKeyVOBFPVNSKQCPGQ-XCVCLJGOSA-N
MW378.31 g/mol
LogP3.92
Rot. Bonds5

About N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline

N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline (PubChem CID 162598654) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
PubChem CID162598654
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC NameN,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
SMILESON(O)c1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)27-15-8-6-13(7-9-15)23-11-21-16(22-23)10-3-12-1-4-14(5-2-12)24(25)26/h1-11,25-26H/b10-3+
InChIKeyVOBFPVNSKQCPGQ-XCVCLJGOSA-N
XLogP3.92
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
CID 126643917
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
CID 175151333
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline
CID 143481047
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
(1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
CID 126643724
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
CID 126645301
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685

Frequently Asked Questions

What is the IUPAC name of N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline?
The IUPAC name of N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline (CID 162598654) is N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline?
The canonical SMILES for N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline is ON(O)c1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline?
The InChIKey is VOBFPVNSKQCPGQ-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c18-17(19,20)27-15-8-6-13(7-9-15)23-11-21-16(22-23)10-3-12-1-4-14(5-2-12)24(25)26/h1-11,25-26H/b10-3+.
What are the key properties of N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline?
N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline has a molecular weight of 378.31 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline is sourced from PubChem (CID 162598654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).