[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium

C17H10F5N6O3+ — CID 126653113

IUPAC[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
SMILESN=[N+]=NC(=O)c1c(F)cc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C17H10F5N6O3/c18-12-5-11(6-13(19)15(12)16(29)25-27-23)30-7-14-24-8-28(26-14)9-1-3-10(4-2-9)31-17(20,21)22/h1-6,8,23H,7H2/q+1
InChIKeyBYMKUKRXZYBABL-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.71
Rot. Bonds6

About [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium

[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium (PubChem CID 126653113) has the molecular formula C17H10F5N6O3+ and a molecular weight of 441.30 g/mol. Its IUPAC name is [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium.

Molecular Properties

Compound Name[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
PubChem CID126653113
Molecular FormulaC17H10F5N6O3+
Molecular Weight441.30 g/mol
Exact Mass441.07
IUPAC Name[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
SMILESN=[N+]=NC(=O)c1c(F)cc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C17H10F5N6O3/c18-12-5-11(6-13(19)15(12)16(29)25-27-23)30-7-14-24-8-28(26-14)9-1-3-10(4-2-9)31-17(20,21)22/h1-6,8,23H,7H2/q+1
InChIKeyBYMKUKRXZYBABL-UHFFFAOYSA-N
XLogP3.71
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
CID 126670030
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
(E)-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90412510
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 126646741
1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea
CID 155371799
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea
CID 154520534
tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
CID 147323525

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium?
The IUPAC name of [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium (CID 126653113) is [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium.
What is the SMILES notation for [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium?
The canonical SMILES for [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium is N=[N+]=NC(=O)c1c(F)cc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium?
The InChIKey is BYMKUKRXZYBABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N6O3/c18-12-5-11(6-13(19)15(12)16(29)25-27-23)30-7-14-24-8-28(26-14)9-1-3-10(4-2-9)31-17(20,21)22/h1-6,8,23H,7H2/q+1.
What are the key properties of [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium?
[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium has a molecular weight of 441.30 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium is sourced from PubChem (CID 126653113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).