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

C20H24N4S2 — CID 38876989

IUPAC2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESc1ccc(Cc2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)cc1
InChIInChI=1S/C20H24N4S2/c1-2-8-16(9-3-1)12-19-21-17(13-25-19)14-26-20-22-18(23-24-20)11-10-15-6-4-5-7-15/h1-3,8-9,13,15H,4-7,10-12,14H2,(H,22,23,24)
InChIKeyOMNGYAVEBUTOKG-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.27
Rot. Bonds8

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

2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 38876989) has the molecular formula C20H24N4S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID38876989
Molecular FormulaC20H24N4S2
Molecular Weight384.57 g/mol
Exact Mass384.14
IUPAC Name2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESc1ccc(Cc2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)cc1
InChIInChI=1S/C20H24N4S2/c1-2-8-16(9-3-1)12-19-21-17(13-25-19)14-26-20-22-18(23-24-20)11-10-15-6-4-5-7-15/h1-3,8-9,13,15H,4-7,10-12,14H2,(H,22,23,24)
InChIKeyOMNGYAVEBUTOKG-UHFFFAOYSA-N
XLogP5.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 38876989) is 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is c1ccc(Cc2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)cc1.
What is the InChIKey of 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is OMNGYAVEBUTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S2/c1-2-8-16(9-3-1)12-19-21-17(13-25-19)14-26-20-22-18(23-24-20)11-10-15-6-4-5-7-15/h1-3,8-9,13,15H,4-7,10-12,14H2,(H,22,23,24).
What are the key properties of 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 384.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 38876989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).