4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole

C24H25FN4OS2 — CID 17060407

IUPAC4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H25FN4OS2/c1-24(2,3)17-7-11-20(12-8-17)30-13-21-27-28-23(29(21)4)32-15-19-14-31-22(26-19)16-5-9-18(25)10-6-16/h5-12,14H,13,15H2,1-4H3
InChIKeySQBINSUXTFINDD-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.25
Rot. Bonds7

About 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole

4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole (PubChem CID 17060407) has the molecular formula C24H25FN4OS2 and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
PubChem CID17060407
Molecular FormulaC24H25FN4OS2
Molecular Weight468.62 g/mol
Exact Mass468.15
IUPAC Name4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H25FN4OS2/c1-24(2,3)17-7-11-20(12-8-17)30-13-21-27-28-23(29(21)4)32-15-19-14-31-22(26-19)16-5-9-18(25)10-6-16/h5-12,14H,13,15H2,1-4H3
InChIKeySQBINSUXTFINDD-UHFFFAOYSA-N
XLogP6.25
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole (CID 17060407) is 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole is Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is SQBINSUXTFINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS2/c1-24(2,3)17-7-11-20(12-8-17)30-13-21-27-28-23(29(21)4)32-15-19-14-31-22(26-19)16-5-9-18(25)10-6-16/h5-12,14H,13,15H2,1-4H3.
What are the key properties of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 468.62 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 17060407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).