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

C18H14F3N6O2+ — CID 129166425

IUPACmethylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
SMILESC=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N6O2/c1-22-25-16(28)13-4-2-12(3-5-13)10-23-17-24-11-27(26-17)14-6-8-15(9-7-14)29-18(19,20)21/h2-9,11H,1,10H2/p+1
InChIKeyPHHOTBAVACAZLD-UHFFFAOYSA-O
MW403.34 g/mol
LogP3.28
Rot. Bonds6

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

methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium (PubChem CID 129166425) has the molecular formula C18H14F3N6O2+ and a molecular weight of 403.34 g/mol. Its IUPAC name is methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium.

Molecular Properties

Compound Namemethylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
PubChem CID129166425
Molecular FormulaC18H14F3N6O2+
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC Namemethylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium
SMILESC=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N6O2/c1-22-25-16(28)13-4-2-12(3-5-13)10-23-17-24-11-27(26-17)14-6-8-15(9-7-14)29-18(19,20)21/h2-9,11H,1,10H2/p+1
InChIKeyPHHOTBAVACAZLD-UHFFFAOYSA-O
XLogP3.28
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The IUPAC name of methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium (CID 129166425) is methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium.
What is the SMILES notation for methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The canonical SMILES for methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium is C=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
The InChIKey is PHHOTBAVACAZLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13F3N6O2/c1-22-25-16(28)13-4-2-12(3-5-13)10-23-17-24-11-27(26-17)14-6-8-15(9-7-14)29-18(19,20)21/h2-9,11H,1,10H2/p+1.
What are the key properties of methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium?
methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium has a molecular weight of 403.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl]iminoazanium is sourced from PubChem (CID 129166425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).