4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

C19H15F3N4OS2 — CID 2815740

IUPAC4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2nnc(-c3ccc(C(F)(F)F)cc3)n2Cc2ccco2)cs1
InChIInChI=1S/C19H15F3N4OS2/c1-12-23-15(10-28-12)11-29-18-25-24-17(26(18)9-16-3-2-8-27-16)13-4-6-14(7-5-13)19(20,21)22/h2-8,10H,9,11H2,1H3
InChIKeyDQUFEEXUTYBRRI-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.66
Rot. Bonds6

About 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (PubChem CID 2815740) has the molecular formula C19H15F3N4OS2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
PubChem CID2815740
Molecular FormulaC19H15F3N4OS2
Molecular Weight436.48 g/mol
Exact Mass436.06
IUPAC Name4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2nnc(-c3ccc(C(F)(F)F)cc3)n2Cc2ccco2)cs1
InChIInChI=1S/C19H15F3N4OS2/c1-12-23-15(10-28-12)11-29-18-25-24-17(26(18)9-16-3-2-8-27-16)13-4-6-14(7-5-13)19(20,21)22/h2-8,10H,9,11H2,1H3
InChIKeyDQUFEEXUTYBRRI-UHFFFAOYSA-N
XLogP5.66
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (CID 2815740) is 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is Cc1nc(CSc2nnc(-c3ccc(C(F)(F)F)cc3)n2Cc2ccco2)cs1.
What is the InChIKey of 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The InChIKey is DQUFEEXUTYBRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS2/c1-12-23-15(10-28-12)11-29-18-25-24-17(26(18)9-16-3-2-8-27-16)13-4-6-14(7-5-13)19(20,21)22/h2-8,10H,9,11H2,1H3.
What are the key properties of 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole has a molecular weight of 436.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 2815740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).