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

C19H18Cl3N3O4S — CID 70603911

IUPAC1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
SMILESClc1ccc(SCOC(CCn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2OS.HNO3/c20-14-1-4-16(5-2-14)26-13-25-19(7-9-24-10-8-23-12-24)17-6-3-15(21)11-18(17)22;2-1(3)4/h1-6,8,10-12,19H,7,9,13H2;(H,2,3,4)
InChIKeyNXGPTZNVZVKIPR-UHFFFAOYSA-N
MW490.80 g/mol
LogP6.39
Rot. Bonds8

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

1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid (PubChem CID 70603911) has the molecular formula C19H18Cl3N3O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
PubChem CID70603911
Molecular FormulaC19H18Cl3N3O4S
Molecular Weight490.80 g/mol
Exact Mass489.01
IUPAC Name1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
SMILESClc1ccc(SCOC(CCn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2OS.HNO3/c20-14-1-4-16(5-2-14)26-13-25-19(7-9-24-10-8-23-12-24)17-6-3-15(21)11-18(17)22;2-1(3)4/h1-6,8,10-12,19H,7,9,13H2;(H,2,3,4)
InChIKeyNXGPTZNVZVKIPR-UHFFFAOYSA-N
XLogP6.39
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid?
The IUPAC name of 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid (CID 70603911) is 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid?
The canonical SMILES for 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid is Clc1ccc(SCOC(CCn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid?
The InChIKey is NXGPTZNVZVKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2OS.HNO3/c20-14-1-4-16(5-2-14)26-13-25-19(7-9-24-10-8-23-12-24)17-6-3-15(21)11-18(17)22;2-1(3)4/h1-6,8,10-12,19H,7,9,13H2;(H,2,3,4).
What are the key properties of 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid?
1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid has a molecular weight of 490.80 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid is sourced from PubChem (CID 70603911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).