[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride

C11H12Cl3N5O — CID 2766524

IUPAC[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride
SMILESNC(Cn1cncn1)=[NH+]OCc1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C11H11Cl2N5O.ClH/c12-9-2-1-8(10(13)3-9)5-19-17-11(14)4-18-7-15-6-16-18;/h1-3,6-7H,4-5H2,(H2,14,17);1H
InChIKeyZZCPKTWOEBBUCH-UHFFFAOYSA-N
MW336.61 g/mol
LogP-2.84
Rot. Bonds5

About [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride

[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride (PubChem CID 2766524) has the molecular formula C11H12Cl3N5O and a molecular weight of 336.61 g/mol. Its IUPAC name is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride.

Molecular Properties

Compound Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride
PubChem CID2766524
Molecular FormulaC11H12Cl3N5O
Molecular Weight336.61 g/mol
Exact Mass335.01
IUPAC Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride
SMILESNC(Cn1cncn1)=[NH+]OCc1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C11H11Cl2N5O.ClH/c12-9-2-1-8(10(13)3-9)5-19-17-11(14)4-18-7-15-6-16-18;/h1-3,6-7H,4-5H2,(H2,14,17);1H
InChIKeyZZCPKTWOEBBUCH-UHFFFAOYSA-N
XLogP-2.84
TPSA79.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
CID 131632842
1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
CID 98340587
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-hydroxyazanium chloride
CID 137238686
3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54562193
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
CID 3009096
1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
CID 54287444
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride?
The IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride (CID 2766524) is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride.
What is the SMILES notation for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride?
The canonical SMILES for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride is NC(Cn1cncn1)=[NH+]OCc1ccc(Cl)cc1Cl.[Cl-].
What is the InChIKey of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride?
The InChIKey is ZZCPKTWOEBBUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O.ClH/c12-9-2-1-8(10(13)3-9)5-19-17-11(14)4-18-7-15-6-16-18;/h1-3,6-7H,4-5H2,(H2,14,17);1H.
What are the key properties of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride?
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride has a molecular weight of 336.61 g/mol, XLogP of -2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride is sourced from PubChem (CID 2766524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).