3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

C14H13Cl2F3N6O2 — CID 91962204

IUPAC3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCl.Cl.Nn1cnnc1NN=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C14H11F3N6O2.2ClH/c15-14(16,17)25-10-3-1-9(2-4-10)12-6-5-11(24-12)7-19-21-13-22-20-8-23(13)18;;/h1-8H,18H2,(H,21,22);2*1H
InChIKeyBTEDLILIIPGACP-UHFFFAOYSA-N
MW425.20 g/mol
LogP3.44
Rot. Bonds5

About 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 91962204) has the molecular formula C14H13Cl2F3N6O2 and a molecular weight of 425.20 g/mol. Its IUPAC name is 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID91962204
Molecular FormulaC14H13Cl2F3N6O2
Molecular Weight425.20 g/mol
Exact Mass424.04
IUPAC Name3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCl.Cl.Nn1cnnc1NN=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C14H11F3N6O2.2ClH/c15-14(16,17)25-10-3-1-9(2-4-10)12-6-5-11(24-12)7-19-21-13-22-20-8-23(13)18;;/h1-8H,18H2,(H,21,22);2*1H
InChIKeyBTEDLILIIPGACP-UHFFFAOYSA-N
XLogP3.44
TPSA103.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962205
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
3-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
propan-2-yl 4-[5-[(E)-[[4-[(Z)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 18530088
5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 98111643
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
CID 54586724
(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5293810
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 54609584

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 91962204) is 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is Cl.Cl.Nn1cnnc1NN=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is BTEDLILIIPGACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2.2ClH/c15-14(16,17)25-10-3-1-9(2-4-10)12-6-5-11(24-12)7-19-21-13-22-20-8-23(13)18;;/h1-8H,18H2,(H,21,22);2*1H.
What are the key properties of 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 425.20 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 91962204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).