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

C23H23ClN4OS2 — CID 17304171

IUPAC4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCCn1c(COc2cc(C)ccc2Cl)nnc1SCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H23ClN4OS2/c1-4-28-21(12-29-20-11-16(3)7-10-19(20)24)26-27-23(28)31-14-18-13-30-22(25-18)17-8-5-15(2)6-9-17/h5-11,13H,4,12,14H2,1-3H3
InChIKeyJINSLZHBWOBDJQ-UHFFFAOYSA-N
MW471.05 g/mol
LogP6.56
Rot. Bonds8

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

4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 17304171) has the molecular formula C23H23ClN4OS2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
PubChem CID17304171
Molecular FormulaC23H23ClN4OS2
Molecular Weight471.05 g/mol
Exact Mass470.10
IUPAC Name4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCCn1c(COc2cc(C)ccc2Cl)nnc1SCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H23ClN4OS2/c1-4-28-21(12-29-20-11-16(3)7-10-19(20)24)26-27-23(28)31-14-18-13-30-22(25-18)17-8-5-15(2)6-9-17/h5-11,13H,4,12,14H2,1-3H3
InChIKeyJINSLZHBWOBDJQ-UHFFFAOYSA-N
XLogP6.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21164201
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
4-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19631960
2-(1,3-benzodioxol-5-yl)-4-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305269
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19634005
4-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632046
2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165016
4-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632777
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305623
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17302403
4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19633233
4-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17382821

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (CID 17304171) is 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is CCn1c(COc2cc(C)ccc2Cl)nnc1SCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is JINSLZHBWOBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4OS2/c1-4-28-21(12-29-20-11-16(3)7-10-19(20)24)26-27-23(28)31-14-18-13-30-22(25-18)17-8-5-15(2)6-9-17/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 471.05 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 17304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).