2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole

C16H17F3N4S — CID 52662321

IUPAC2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole
SMILESCCCn1c(SCc2nccn2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N4S/c1-3-7-23-13-9-11(16(17,18)19)4-5-12(13)21-15(23)24-10-14-20-6-8-22(14)2/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyWRNYPUWAMIDEAZ-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.49
Rot. Bonds5

About 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole

2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole (PubChem CID 52662321) has the molecular formula C16H17F3N4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole
PubChem CID52662321
Molecular FormulaC16H17F3N4S
Molecular Weight354.40 g/mol
Exact Mass354.11
IUPAC Name2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole
SMILESCCCn1c(SCc2nccn2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N4S/c1-3-7-23-13-9-11(16(17,18)19)4-5-12(13)21-15(23)24-10-14-20-6-8-22(14)2/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyWRNYPUWAMIDEAZ-UHFFFAOYSA-N
XLogP4.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole (CID 52662321) is 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole is CCCn1c(SCc2nccn2C)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole?
The InChIKey is WRNYPUWAMIDEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4S/c1-3-7-23-13-9-11(16(17,18)19)4-5-12(13)21-15(23)24-10-14-20-6-8-22(14)2/h4-6,8-9H,3,7,10H2,1-2H3.
What are the key properties of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole?
2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole has a molecular weight of 354.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 52662321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).