2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine

C15H19ClN4O2S — CID 4530177

IUPAC2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine
SMILESCCCCn1c(CCC)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN4O2S/c1-3-5-9-19-12(6-4-2)18-14(20(21)22)15(19)23-13-8-7-11(16)10-17-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeySIZYHHHDVIUWLX-UHFFFAOYSA-N
MW354.86 g/mol
LogP4.74
Rot. Bonds8

About 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine

2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine (PubChem CID 4530177) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine.

Molecular Properties

Compound Name2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine
PubChem CID4530177
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine
SMILESCCCCn1c(CCC)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN4O2S/c1-3-5-9-19-12(6-4-2)18-14(20(21)22)15(19)23-13-8-7-11(16)10-17-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeySIZYHHHDVIUWLX-UHFFFAOYSA-N
XLogP4.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine?
The IUPAC name of 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine (CID 4530177) is 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine.
What is the SMILES notation for 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine?
The canonical SMILES for 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine is CCCCn1c(CCC)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1.
What is the InChIKey of 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine?
The InChIKey is SIZYHHHDVIUWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-3-5-9-19-12(6-4-2)18-14(20(21)22)15(19)23-13-8-7-11(16)10-17-13/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine?
2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine has a molecular weight of 354.86 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5-nitro-2-propylimidazol-4-yl)sulfanyl-5-chloropyridine is sourced from PubChem (CID 4530177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).