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

C23H24N4OS2 — CID 19635842

IUPAC4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1OC(C)c1nnc(SCc2csc(-c3ccccc3C)n2)n1C
InChIInChI=1S/C23H24N4OS2/c1-15-9-5-7-11-19(15)22-24-18(13-29-22)14-30-23-26-25-21(27(23)4)17(3)28-20-12-8-6-10-16(20)2/h5-13,17H,14H2,1-4H3
InChIKeyXENPTDBWZYQSFX-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.99
Rot. Bonds7

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

4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19635842) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
PubChem CID19635842
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC Name4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1OC(C)c1nnc(SCc2csc(-c3ccccc3C)n2)n1C
InChIInChI=1S/C23H24N4OS2/c1-15-9-5-7-11-19(15)22-24-18(13-29-22)14-30-23-26-25-21(27(23)4)17(3)28-20-12-8-6-10-16(20)2/h5-13,17H,14H2,1-4H3
InChIKeyXENPTDBWZYQSFX-UHFFFAOYSA-N
XLogP5.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19635954
4-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17264654
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635754
4-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19638936
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19637909
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17303003
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
4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19639677
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19637910
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
4-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17283979
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19635842) is 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is Cc1ccccc1OC(C)c1nnc(SCc2csc(-c3ccccc3C)n2)n1C.
What is the InChIKey of 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The InChIKey is XENPTDBWZYQSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-15-9-5-7-11-19(15)22-24-18(13-29-22)14-30-23-26-25-21(27(23)4)17(3)28-20-12-8-6-10-16(20)2/h5-13,17H,14H2,1-4H3.
What are the key properties of 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 436.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19635842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).