imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium

C17H13F3N7O2+ — CID 126676237

IUPACimino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
SMILESN=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H-,21,24,28)/p+1
InChIKeyUUWPSTRDOUVVIG-UHFFFAOYSA-O
MW404.33 g/mol
LogP3.47
Rot. Bonds6

About imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium

imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium (PubChem CID 126676237) has the molecular formula C17H13F3N7O2+ and a molecular weight of 404.33 g/mol. Its IUPAC name is imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium.

Molecular Properties

Compound Nameimino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
PubChem CID126676237
Molecular FormulaC17H13F3N7O2+
Molecular Weight404.33 g/mol
Exact Mass404.11
IUPAC Nameimino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
SMILESN=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H-,21,24,28)/p+1
InChIKeyUUWPSTRDOUVVIG-UHFFFAOYSA-O
XLogP3.47
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-{[4-(1H-1,2,4-triazol-1-yl)phenyl]formamido}propanamide
CID 23648339
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
3-(tetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 9502972
N-[3-(1H-tetrazol-1-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 7693248
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-4-methoxybenzamide
CID 930814
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 25475227
2-(tetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8933285
N-(4-methoxyphenyl)-4-(1H-tetrazol-1-yl)benzamide
CID 779650
4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)benzaldehyde
CID 57824462
1-(4-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl}phenyl)ethan-1-one
CID 90404333

Frequently Asked Questions

What is the IUPAC name of imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The IUPAC name of imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium (CID 126676237) is imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium.
What is the SMILES notation for imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The canonical SMILES for imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium is N=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The InChIKey is UUWPSTRDOUVVIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H-,21,24,28)/p+1.
What are the key properties of imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium has a molecular weight of 404.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium is sourced from PubChem (CID 126676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).