N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride

C11H12Cl3N5O — CID 131632842

IUPACN'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
SMILESCl.NC(Cn1cncn1)=NOCc1ccc(Cl)cc1Cl
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
LogP2.50
Rot. Bonds5

About N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride

N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride (PubChem CID 131632842) has the molecular formula C11H12Cl3N5O and a molecular weight of 336.61 g/mol. Its IUPAC name is N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
PubChem CID131632842
Molecular FormulaC11H12Cl3N5O
Molecular Weight336.61 g/mol
Exact Mass335.01
IUPAC NameN'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
SMILESCl.NC(Cn1cncn1)=NOCc1ccc(Cl)cc1Cl
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
XLogP2.50
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
CID 98340587
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride
CID 2766524
3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54562193
N'-[(2,4-dichlorophenyl)methoxy]pyridine-4-carboximidamide
CID 3838866
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
azonic acid;1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 159230946
acetic acid;(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 129184950
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
CID 3009096

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride?
The IUPAC name of N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride (CID 131632842) is N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride.
What is the SMILES notation for N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride?
The canonical SMILES for N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride is Cl.NC(Cn1cncn1)=NOCc1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride?
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 N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride?
N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride is sourced from PubChem (CID 131632842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).