2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole

C13H9ClF3N3O2S — CID 56807291

IUPAC2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nccn1C1CC1
InChIInChI=1S/C13H9ClF3N3O2S/c14-9-6-11(10(20(21)22)5-8(9)13(15,16)17)23-12-18-3-4-19(12)7-1-2-7/h3-7H,1-2H2
InChIKeyRZBKRAAHJVMGAE-UHFFFAOYSA-N
MW363.75 g/mol
LogP4.95
Rot. Bonds4

About 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole

2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole (PubChem CID 56807291) has the molecular formula C13H9ClF3N3O2S and a molecular weight of 363.75 g/mol. Its IUPAC name is 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole.

Molecular Properties

Compound Name2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole
PubChem CID56807291
Molecular FormulaC13H9ClF3N3O2S
Molecular Weight363.75 g/mol
Exact Mass363.01
IUPAC Name2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nccn1C1CC1
InChIInChI=1S/C13H9ClF3N3O2S/c14-9-6-11(10(20(21)22)5-8(9)13(15,16)17)23-12-18-3-4-19(12)7-1-2-7/h3-7H,1-2H2
InChIKeyRZBKRAAHJVMGAE-UHFFFAOYSA-N
XLogP4.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.95
H-Bond Donors ≤ 50
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 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole?
The IUPAC name of 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole (CID 56807291) is 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole.
What is the SMILES notation for 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole?
The canonical SMILES for 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nccn1C1CC1.
What is the InChIKey of 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole?
The InChIKey is RZBKRAAHJVMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2S/c14-9-6-11(10(20(21)22)5-8(9)13(15,16)17)23-12-18-3-4-19(12)7-1-2-7/h3-7H,1-2H2.
What are the key properties of 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole?
2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole has a molecular weight of 363.75 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-cyclopropylimidazole is sourced from PubChem (CID 56807291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).