(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium

C15H11ClF3N6O+ — CID 6386352

IUPAC(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium
SMILESCc1nnc(N=[N+]=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1N
InChIInChI=1S/C15H11ClF3N6O/c1-8-22-24-14(25(8)20)23-21-7-10-3-5-13(26-10)9-2-4-12(16)11(6-9)15(17,18)19/h2-7H,1H3,(H2,20,23,24)/q+1
InChIKeyFKAIHOVOTOIKFQ-UHFFFAOYSA-N
MW383.74 g/mol
LogP3.64
Rot. Bonds3

About (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium

(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium (PubChem CID 6386352) has the molecular formula C15H11ClF3N6O+ and a molecular weight of 383.74 g/mol. Its IUPAC name is (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium.

Molecular Properties

Compound Name(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium
PubChem CID6386352
Molecular FormulaC15H11ClF3N6O+
Molecular Weight383.74 g/mol
Exact Mass383.06
IUPAC Name(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium
SMILESCc1nnc(N=[N+]=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1N
InChIInChI=1S/C15H11ClF3N6O/c1-8-22-24-14(25(8)20)23-21-7-10-3-5-13(26-10)9-2-4-12(16)11(6-9)15(17,18)19/h2-7H,1H3,(H2,20,23,24)/q+1
InChIKeyFKAIHOVOTOIKFQ-UHFFFAOYSA-N
XLogP3.64
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 53.64
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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Related Compounds

(Z)-1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9058658
N-[(Z)-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 9074232
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
CID 70653843
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2209676
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487149
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 6113620
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018164
ethyl 2-[(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5433406

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium?
The IUPAC name of (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium (CID 6386352) is (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium.
What is the SMILES notation for (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium?
The canonical SMILES for (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium is Cc1nnc(N=[N+]=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1N.
What is the InChIKey of (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium?
The InChIKey is FKAIHOVOTOIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N6O/c1-8-22-24-14(25(8)20)23-21-7-10-3-5-13(26-10)9-2-4-12(16)11(6-9)15(17,18)19/h2-7H,1H3,(H2,20,23,24)/q+1.
What are the key properties of (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium?
(4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium has a molecular weight of 383.74 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-methyl-1,2,4-triazol-3-yl)imino-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]azanium is sourced from PubChem (CID 6386352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).