4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride

C12H14ClFN2S — CID 3076434

IUPAC4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCc1ccc(F)cc1.Cl
InChIInChI=1S/C12H13FN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H
InChIKeyHVMXHSVHLGBHMP-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.71
Rot. Bonds4

About 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride

4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride (PubChem CID 3076434) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
PubChem CID3076434
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCc1ccc(F)cc1.Cl
InChIInChI=1S/C12H13FN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H
InChIKeyHVMXHSVHLGBHMP-UHFFFAOYSA-N
XLogP3.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Imidazole, 4-((((4-chlorophenyl)methyl)thio)methyl)-5-methyl-, monohydrochloride
CID 3076435
4-[2-(3-Trifluoromethyl-phenylsulfanyl)-ethyl]-1H-imidazole
CID 11149952
3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate
CID 10041484
4-[3-(3-Trifluoromethyl-phenylsulfanyl)-propyl]-1H-imidazole
CID 11185277
4-(2-(4-Trifluoromethylphenylamino)ethyl)-1H-imidazole
CID 46888006
3-(1H-imidazol-5-yl)propyl N'-[(4-fluorophenyl)methyl]carbamimidothioate;dihydrobromide
CID 49860100
(4S,5S)-4-(1H-imidazol-5-ylmethyl)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 145976085
(4R,5S)-4-(1H-imidazol-5-ylmethyl)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 145977799
6-(Benzylthio)-purin-2-ol
CID 95092
2-(1H-Imidazol-4-yl)-N-methyl-3-(4-(trifluoromethyl)phenylthio)propane-1-amine
CID 46930924
1H-Imidazole, 4-methyl-5-(((phenylmethyl)thio)methyl)-, monohydrochloride
CID 206008
1H-Imidazole, 4-methyl-5-(((3-phenylpropyl)thio)methyl)-, monohydrochloride
CID 3076437

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride (CID 3076434) is 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride is Cc1[nH]cnc1CSCc1ccc(F)cc1.Cl.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The InChIKey is HVMXHSVHLGBHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride is sourced from PubChem (CID 3076434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).