[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium

C16H14Cl2N5O3S+ — CID 6346158

IUPAC[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium
SMILESNC(COc1ncn(-c2ccccc2)n1)=[NH+]S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5O3S/c17-11-6-7-14(13(18)8-11)27(24,25)22-15(19)9-26-16-20-10-23(21-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,19,22)/p+1
InChIKeyITQAUMPSDDREDA-UHFFFAOYSA-O
MW427.29 g/mol
LogP0.78
Rot. Bonds6

About [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium

[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium (PubChem CID 6346158) has the molecular formula C16H14Cl2N5O3S+ and a molecular weight of 427.29 g/mol. Its IUPAC name is [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium.

Molecular Properties

Compound Name[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium
PubChem CID6346158
Molecular FormulaC16H14Cl2N5O3S+
Molecular Weight427.29 g/mol
Exact Mass426.02
IUPAC Name[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium
SMILESNC(COc1ncn(-c2ccccc2)n1)=[NH+]S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5O3S/c17-11-6-7-14(13(18)8-11)27(24,25)22-15(19)9-26-16-20-10-23(21-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,19,22)/p+1
InChIKeyITQAUMPSDDREDA-UHFFFAOYSA-O
XLogP0.78
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 1486531
3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline
CID 106891048
1-morpholin-4-yl-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethanone
CID 171138651
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 171138723
1-(4-ethylpiperazin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethanone
CID 171138674
N-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]prop-2-enyl]cyclopropanamine
CID 103074981
2-[[1-(3-chlorophenyl)-1,2,4-triazol-3-yl]oxy]-N,N-dimethylpropanamide
CID 15016285
benzoic acid;2,4-dichlorobenzenesulfonamide
CID 175086946
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
CID 15944303
(1-phenylpyrazol-3-yl) 2,4-dichlorobenzoate
CID 139593811
5-chloro-6-[(1-phenylpyrazol-3-yl)methylamino]pyridine-3-carboxamide
CID 133277831
[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol
CID 110005770

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium?
The IUPAC name of [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium (CID 6346158) is [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium.
What is the SMILES notation for [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium?
The canonical SMILES for [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium is NC(COc1ncn(-c2ccccc2)n1)=[NH+]S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium?
The InChIKey is ITQAUMPSDDREDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13Cl2N5O3S/c17-11-6-7-14(13(18)8-11)27(24,25)22-15(19)9-26-16-20-10-23(21-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,19,22)/p+1.
What are the key properties of [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium?
[1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium has a molecular weight of 427.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethylidene]-(2,4-dichlorophenyl)sulfonylazanium is sourced from PubChem (CID 6346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).