4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole

C22H18N4OS3 — CID 47094257

IUPAC4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
SMILESCc1occc1-c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1
InChIInChI=1S/C22H18N4OS3/c1-15-18(9-10-27-15)20-24-25-22(26(20)12-16-6-3-2-4-7-16)30-14-17-13-29-21(23-17)19-8-5-11-28-19/h2-11,13H,12,14H2,1H3
InChIKeyAEKABYVQOYAQIZ-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.37
Rot. Bonds7

About 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 47094257) has the molecular formula C22H18N4OS3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID47094257
Molecular FormulaC22H18N4OS3
Molecular Weight450.61 g/mol
Exact Mass450.06
IUPAC Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
SMILESCc1occc1-c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1
InChIInChI=1S/C22H18N4OS3/c1-15-18(9-10-27-15)20-24-25-22(26(20)12-16-6-3-2-4-7-16)30-14-17-13-29-21(23-17)19-8-5-11-28-19/h2-11,13H,12,14H2,1H3
InChIKeyAEKABYVQOYAQIZ-UHFFFAOYSA-N
XLogP6.37
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole (CID 47094257) is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole is Cc1occc1-c1nnc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is AEKABYVQOYAQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS3/c1-15-18(9-10-27-15)20-24-25-22(26(20)12-16-6-3-2-4-7-16)30-14-17-13-29-21(23-17)19-8-5-11-28-19/h2-11,13H,12,14H2,1H3.
What are the key properties of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole?
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 450.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 47094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).