4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole

C22H21BrN4OS2 — CID 19637910

IUPAC4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(CSc3nnc(C(C)Oc4ccc(Br)cc4)n3C)cs2)cc1
InChIInChI=1S/C22H21BrN4OS2/c1-14-4-6-16(7-5-14)21-24-18(12-29-21)13-30-22-26-25-20(27(22)3)15(2)28-19-10-8-17(23)9-11-19/h4-12,15H,13H2,1-3H3
InChIKeyJYDQDGOVXRRGKN-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.44
Rot. Bonds7

About 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole

4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 19637910) has the molecular formula C22H21BrN4OS2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
PubChem CID19637910
Molecular FormulaC22H21BrN4OS2
Molecular Weight501.48 g/mol
Exact Mass500.03
IUPAC Name4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(CSc3nnc(C(C)Oc4ccc(Br)cc4)n3C)cs2)cc1
InChIInChI=1S/C22H21BrN4OS2/c1-14-4-6-16(7-5-14)21-24-18(12-29-21)13-30-22-26-25-20(27(22)3)15(2)28-19-10-8-17(23)9-11-19/h4-12,15H,13H2,1-3H3
InChIKeyJYDQDGOVXRRGKN-UHFFFAOYSA-N
XLogP6.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19637909
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19637921
4-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19638936
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
4-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19638147
3-[1-(4-ethylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 4579896
4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19641588
4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19634936
4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19635842
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19726756
4-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17269091
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19637833

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (CID 19637910) is 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2nc(CSc3nnc(C(C)Oc4ccc(Br)cc4)n3C)cs2)cc1.
What is the InChIKey of 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is JYDQDGOVXRRGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS2/c1-14-4-6-16(7-5-14)21-24-18(12-29-21)13-30-22-26-25-20(27(22)3)15(2)28-19-10-8-17(23)9-11-19/h4-12,15H,13H2,1-3H3.
What are the key properties of 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 501.48 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19637910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).