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

C16H16ClF3N6O2 — CID 91962205

IUPAC5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(NN=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)n1N.Cl
InChIInChI=1S/C16H15F3N6O2.ClH/c1-2-14-22-24-15(25(14)20)23-21-9-12-7-8-13(26-12)10-3-5-11(6-4-10)27-16(17,18)19;/h3-9H,2,20H2,1H3,(H,23,24);1H
InChIKeyBHWHKFPNEUFTJX-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.58
Rot. Bonds6

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

5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 91962205) has the molecular formula C16H16ClF3N6O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID91962205
Molecular FormulaC16H16ClF3N6O2
Molecular Weight416.79 g/mol
Exact Mass416.10
IUPAC Name5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(NN=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)n1N.Cl
InChIInChI=1S/C16H15F3N6O2.ClH/c1-2-14-22-24-15(25(14)20)23-21-9-12-7-8-13(26-12)10-3-5-11(6-4-10)27-16(17,18)19;/h3-9H,2,20H2,1H3,(H,23,24);1H
InChIKeyBHWHKFPNEUFTJX-UHFFFAOYSA-N
XLogP3.58
TPSA103.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.58
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

3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962204
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CID 91962126
3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
CID 3098686
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
CID 4682377
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 91962205) is 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is CCc1nnc(NN=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)n1N.Cl.
What is the InChIKey of 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is BHWHKFPNEUFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2.ClH/c1-2-14-22-24-15(25(14)20)23-21-9-12-7-8-13(26-12)10-3-5-11(6-4-10)27-16(17,18)19;/h3-9H,2,20H2,1H3,(H,23,24);1H.
What are the key properties of 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 416.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 91962205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).