4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

C25H27FN4OS2 — CID 2390180

IUPAC4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H27FN4OS2/c1-2-3-4-10-15-30-23(16-31-22-14-9-8-13-21(22)26)28-29-25(30)33-18-20-17-32-24(27-20)19-11-6-5-7-12-19/h5-9,11-14,17H,2-4,10,15-16,18H2,1H3
InChIKeyZZNBSQYQSLJAPU-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.99
Rot. Bonds12

About 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 2390180) has the molecular formula C25H27FN4OS2 and a molecular weight of 482.65 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID2390180
Molecular FormulaC25H27FN4OS2
Molecular Weight482.65 g/mol
Exact Mass482.16
IUPAC Name4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H27FN4OS2/c1-2-3-4-10-15-30-23(16-31-22-14-9-8-13-21(22)26)28-29-25(30)33-18-20-17-32-24(27-20)19-11-6-5-7-12-19/h5-9,11-14,17H,2-4,10,15-16,18H2,1H3
InChIKeyZZNBSQYQSLJAPU-UHFFFAOYSA-N
XLogP6.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 2390180) is 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is CCCCCCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is ZZNBSQYQSLJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4OS2/c1-2-3-4-10-15-30-23(16-31-22-14-9-8-13-21(22)26)28-29-25(30)33-18-20-17-32-24(27-20)19-11-6-5-7-12-19/h5-9,11-14,17H,2-4,10,15-16,18H2,1H3.
What are the key properties of 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 482.65 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 2390180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).