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

C20H18N4OS2 — CID 4618351

IUPAC4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCc1ccc(OCc2nc(SCc3csc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H18N4OS2/c1-14-7-9-17(10-8-14)25-11-18-22-20(24-23-18)27-13-16-12-26-19(21-16)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,22,23,24)
InChIKeyHYSOPMZOIQWPGS-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.11
Rot. Bonds7

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

4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 4618351) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID4618351
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCc1ccc(OCc2nc(SCc3csc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H18N4OS2/c1-14-7-9-17(10-8-14)25-11-18-22-20(24-23-18)27-13-16-12-26-19(21-16)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,22,23,24)
InChIKeyHYSOPMZOIQWPGS-UHFFFAOYSA-N
XLogP5.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30787413
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 43248905
2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 55328206
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
1-[4-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]phenyl]ethanol
CID 18956566
4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 38402601
4-(chloromethyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 43322647
2-(4-methoxyphenyl)-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazole
CID 7146150
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 4618351) is 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is Cc1ccc(OCc2nc(SCc3csc(-c4ccccc4)n3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is HYSOPMZOIQWPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-14-7-9-17(10-8-14)25-11-18-22-20(24-23-18)27-13-16-12-26-19(21-16)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,22,23,24).
What are the key properties of 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 394.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 4618351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).