5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine

C15H19ClN4O2S — CID 1214493

IUPAC5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine
SMILESCC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN4O2S/c1-9(2)8-19-13(10(3)4)18-14(20(21)22)15(19)23-12-6-5-11(16)7-17-12/h5-7,9-10H,8H2,1-4H3
InChIKeyKZBVMDCTWBBHAK-UHFFFAOYSA-N
MW354.86 g/mol
LogP4.77
Rot. Bonds6

About 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine

5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine (PubChem CID 1214493) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine.

Molecular Properties

Compound Name5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine
PubChem CID1214493
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine
SMILESCC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIInChI=1S/C15H19ClN4O2S/c1-9(2)8-19-13(10(3)4)18-14(20(21)22)15(19)23-12-6-5-11(16)7-17-12/h5-7,9-10H,8H2,1-4H3
InChIKeyKZBVMDCTWBBHAK-UHFFFAOYSA-N
XLogP4.77
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine?
The IUPAC name of 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine (CID 1214493) is 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine.
What is the SMILES notation for 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine?
The canonical SMILES for 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine is CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1.
What is the InChIKey of 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine?
The InChIKey is KZBVMDCTWBBHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-9(2)8-19-13(10(3)4)18-14(20(21)22)15(19)23-12-6-5-11(16)7-17-12/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine?
5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine has a molecular weight of 354.86 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-methylpropyl)-5-nitro-2-propan-2-ylimidazol-4-yl]sulfanylpyridine is sourced from PubChem (CID 1214493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).