1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid

C19H18Cl3N3O3S — CID 57345777

IUPAC1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2cccc(Cl)c2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-18-3-1-2-17(21)19(18)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
InChIKeyRZJHYSIKXOMJFA-UHFFFAOYSA-N
MW474.80 g/mol
LogP6.29
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid

1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid (PubChem CID 57345777) has the molecular formula C19H18Cl3N3O3S and a molecular weight of 474.80 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
PubChem CID57345777
Molecular FormulaC19H18Cl3N3O3S
Molecular Weight474.80 g/mol
Exact Mass473.01
IUPAC Name1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2cccc(Cl)c2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-18-3-1-2-17(21)19(18)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
InChIKeyRZJHYSIKXOMJFA-UHFFFAOYSA-N
XLogP6.29
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid (CID 57345777) is 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid is Clc1ccc(CCC(Cn2ccnc2)Sc2cccc(Cl)c2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The InChIKey is RZJHYSIKXOMJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-18-3-1-2-17(21)19(18)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4).
What are the key properties of 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid has a molecular weight of 474.80 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid is sourced from PubChem (CID 57345777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).