1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole

C16H18N4S — CID 51111847

IUPAC1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole
SMILESCc1cc(C)cc(-n2ccnc2SCc2cnn(C)c2)c1
InChIInChI=1S/C16H18N4S/c1-12-6-13(2)8-15(7-12)20-5-4-17-16(20)21-11-14-9-18-19(3)10-14/h4-10H,11H2,1-3H3
InChIKeySJQMHWQDYLFMOM-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.51
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole

1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole (PubChem CID 51111847) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole
PubChem CID51111847
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole
SMILESCc1cc(C)cc(-n2ccnc2SCc2cnn(C)c2)c1
InChIInChI=1S/C16H18N4S/c1-12-6-13(2)8-15(7-12)20-5-4-17-16(20)21-11-14-9-18-19(3)10-14/h4-10H,11H2,1-3H3
InChIKeySJQMHWQDYLFMOM-UHFFFAOYSA-N
XLogP3.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole (CID 51111847) is 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole is Cc1cc(C)cc(-n2ccnc2SCc2cnn(C)c2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole?
The InChIKey is SJQMHWQDYLFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-6-13(2)8-15(7-12)20-5-4-17-16(20)21-11-14-9-18-19(3)10-14/h4-10H,11H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole?
1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole has a molecular weight of 298.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]imidazole is sourced from PubChem (CID 51111847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).