5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole

C12H17ClN4S — CID 113373719

IUPAC5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
SMILESCCn1nc(C)cc1CSc1ncc(CCl)n1C
InChIInChI=1S/C12H17ClN4S/c1-4-17-10(5-9(2)15-17)8-18-12-14-7-11(6-13)16(12)3/h5,7H,4,6,8H2,1-3H3
InChIKeyIKXPLRHYLZKCGM-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.98
Rot. Bonds5

About 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole

5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole (PubChem CID 113373719) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
PubChem CID113373719
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
SMILESCCn1nc(C)cc1CSc1ncc(CCl)n1C
InChIInChI=1S/C12H17ClN4S/c1-4-17-10(5-9(2)15-17)8-18-12-14-7-11(6-13)16(12)3/h5,7H,4,6,8H2,1-3H3
InChIKeyIKXPLRHYLZKCGM-UHFFFAOYSA-N
XLogP2.98
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole with MolForge

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

Launch Full Analysis

Related Compounds

5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
CID 113373715
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
CID 103052229
5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
CID 113373734
5-(chloromethyl)-1-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]imidazole
CID 116628332
5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
CID 114533158
[2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66149604
2-(chloromethyl)-5-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]pyridine
CID 79800385
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
1-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-2-methylpropan-2-amine
CID 66224006
5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole?
The IUPAC name of 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole (CID 113373719) is 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole?
The canonical SMILES for 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole is CCn1nc(C)cc1CSc1ncc(CCl)n1C.
What is the InChIKey of 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole?
The InChIKey is IKXPLRHYLZKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-4-17-10(5-9(2)15-17)8-18-12-14-7-11(6-13)16(12)3/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole?
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole has a molecular weight of 284.82 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 113373719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).