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

C18H15F3N7O3+ — CID 126670030

IUPACimino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
SMILESCOc1cc(C(=O)N=[N+]=N)ccc1NCc1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7O3/c1-30-15-8-11(17(29)25-27-22)2-7-14(15)23-9-16-24-10-28(26-16)12-3-5-13(6-4-12)31-18(19,20)21/h2-8,10,22H,9H2,1H3/p+1
InChIKeyMGHYRAUINBSELY-UHFFFAOYSA-O
MW434.36 g/mol
LogP3.48
Rot. Bonds7

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

imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium (PubChem CID 126670030) has the molecular formula C18H15F3N7O3+ and a molecular weight of 434.36 g/mol. Its IUPAC name is imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium.

Molecular Properties

Compound Nameimino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
PubChem CID126670030
Molecular FormulaC18H15F3N7O3+
Molecular Weight434.36 g/mol
Exact Mass434.12
IUPAC Nameimino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
SMILESCOc1cc(C(=O)N=[N+]=N)ccc1NCc1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7O3/c1-30-15-8-11(17(29)25-27-22)2-7-14(15)23-9-16-24-10-28(26-16)12-3-5-13(6-4-12)31-18(19,20)21/h2-8,10,22H,9H2,1H3/p+1
InChIKeyMGHYRAUINBSELY-UHFFFAOYSA-O
XLogP3.48
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259
[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
CID 126653113
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590283
[2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea
CID 151878219
1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 154520461
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
CID 147323525
(3Z)-1-[2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 155580822
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412

Frequently Asked Questions

What is the IUPAC name of imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium?
The IUPAC name of imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium (CID 126670030) is imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium.
What is the SMILES notation for imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium?
The canonical SMILES for imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium is COc1cc(C(=O)N=[N+]=N)ccc1NCc1ncn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium?
The InChIKey is MGHYRAUINBSELY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14F3N7O3/c1-30-15-8-11(17(29)25-27-22)2-7-14(15)23-9-16-24-10-28(26-16)12-3-5-13(6-4-12)31-18(19,20)21/h2-8,10,22H,9H2,1H3/p+1.
What are the key properties of imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium?
imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium has a molecular weight of 434.36 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium is sourced from PubChem (CID 126670030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).