2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C23H21ClN4OS2 — CID 38867314

IUPAC2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccccc1OCc1nnc(SCc2csc(Cc3ccccc3)n2)n1C1CC1
InChIInChI=1S/C23H21ClN4OS2/c24-19-8-4-5-9-20(19)29-13-21-26-27-23(28(21)18-10-11-18)31-15-17-14-30-22(25-17)12-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2
InChIKeyJQFGDGPVJJMPFS-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.18
Rot. Bonds9

About 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 38867314) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID38867314
Molecular FormulaC23H21ClN4OS2
Molecular Weight469.04 g/mol
Exact Mass468.08
IUPAC Name2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccccc1OCc1nnc(SCc2csc(Cc3ccccc3)n2)n1C1CC1
InChIInChI=1S/C23H21ClN4OS2/c24-19-8-4-5-9-20(19)29-13-21-26-27-23(28(21)18-10-11-18)31-15-17-14-30-22(25-17)12-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2
InChIKeyJQFGDGPVJJMPFS-UHFFFAOYSA-N
XLogP6.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 38867314) is 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Clc1ccccc1OCc1nnc(SCc2csc(Cc3ccccc3)n2)n1C1CC1.
What is the InChIKey of 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is JQFGDGPVJJMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c24-19-8-4-5-9-20(19)29-13-21-26-27-23(28(21)18-10-11-18)31-15-17-14-30-22(25-17)12-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2.
What are the key properties of 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 469.04 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 38867314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).