3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole

C21H26FN5S — CID 163875517

IUPAC3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole
SMILESCn1cnc(CCCn2c(Cc3ccc(F)cc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C21H26FN5S/c1-26-14-18(23-15-26)5-4-12-27-20(13-16-8-10-17(22)11-9-16)24-25-21(27)28-19-6-2-3-7-19/h8-11,14-15,19H,2-7,12-13H2,1H3
InChIKeyZHEOVJHZSDTGPQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.41
Rot. Bonds8

About 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole

3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole (PubChem CID 163875517) has the molecular formula C21H26FN5S and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole
PubChem CID163875517
Molecular FormulaC21H26FN5S
Molecular Weight399.54 g/mol
Exact Mass399.19
IUPAC Name3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole
SMILESCn1cnc(CCCn2c(Cc3ccc(F)cc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C21H26FN5S/c1-26-14-18(23-15-26)5-4-12-27-20(13-16-8-10-17(22)11-9-16)24-25-21(27)28-19-6-2-3-7-19/h8-11,14-15,19H,2-7,12-13H2,1H3
InChIKeyZHEOVJHZSDTGPQ-UHFFFAOYSA-N
XLogP4.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole (CID 163875517) is 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole is Cn1cnc(CCCn2c(Cc3ccc(F)cc3)nnc2SC2CCCC2)c1.
What is the InChIKey of 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole?
The InChIKey is ZHEOVJHZSDTGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5S/c1-26-14-18(23-15-26)5-4-12-27-20(13-16-8-10-17(22)11-9-16)24-25-21(27)28-19-6-2-3-7-19/h8-11,14-15,19H,2-7,12-13H2,1H3.
What are the key properties of 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole?
3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole has a molecular weight of 399.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1-methylimidazol-4-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 163875517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).