4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole

C24H25ClN4OS2 — CID 19632665

IUPAC4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C24H25ClN4OS2/c1-24(2,3)16-9-11-18(12-10-16)30-13-21-27-28-23(29(21)4)32-15-17-14-31-22(26-17)19-7-5-6-8-20(19)25/h5-12,14H,13,15H2,1-4H3
InChIKeyXESZQGOUUBTTJL-UHFFFAOYSA-N
MW485.08 g/mol
LogP6.76
Rot. Bonds7

About 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole

4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole (PubChem CID 19632665) has the molecular formula C24H25ClN4OS2 and a molecular weight of 485.08 g/mol. Its IUPAC name is 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
PubChem CID19632665
Molecular FormulaC24H25ClN4OS2
Molecular Weight485.08 g/mol
Exact Mass484.12
IUPAC Name4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C24H25ClN4OS2/c1-24(2,3)16-9-11-18(12-10-16)30-13-21-27-28-23(29(21)4)32-15-17-14-31-22(26-17)19-7-5-6-8-20(19)25/h5-12,14H,13,15H2,1-4H3
InChIKeyXESZQGOUUBTTJL-UHFFFAOYSA-N
XLogP6.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.08
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19632132
2-(2-chlorophenyl)-4-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21166930
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
4-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 21164754
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24661599
4-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632777
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19633892
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
4-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17382821
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole (CID 19632665) is 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole is Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole?
The InChIKey is XESZQGOUUBTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4OS2/c1-24(2,3)16-9-11-18(12-10-16)30-13-21-27-28-23(29(21)4)32-15-17-14-31-22(26-17)19-7-5-6-8-20(19)25/h5-12,14H,13,15H2,1-4H3.
What are the key properties of 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole?
4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole has a molecular weight of 485.08 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 19632665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).