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

C25H27ClN4OS2 — CID 19641588

IUPAC4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H27ClN4OS2/c1-6-30-23(18(5)31-21-11-16(3)22(26)17(4)12-21)28-29-25(30)33-14-20-13-32-24(27-20)19-9-7-15(2)8-10-19/h7-13,18H,6,14H2,1-5H3
InChIKeyZDXXVJZSPDUDNH-UHFFFAOYSA-N
MW499.11 g/mol
LogP7.43
Rot. Bonds8

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

4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 19641588) has the molecular formula C25H27ClN4OS2 and a molecular weight of 499.11 g/mol. Its IUPAC name is 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
PubChem CID19641588
Molecular FormulaC25H27ClN4OS2
Molecular Weight499.11 g/mol
Exact Mass498.13
IUPAC Name4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H27ClN4OS2/c1-6-30-23(18(5)31-21-11-16(3)22(26)17(4)12-21)28-29-25(30)33-14-20-13-32-24(27-20)19-9-7-15(2)8-10-19/h7-13,18H,6,14H2,1-5H3
InChIKeyZDXXVJZSPDUDNH-UHFFFAOYSA-N
XLogP7.43
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.11
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19634936
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-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19637910
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-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17304171
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-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19637458
4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19636427
4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17266431

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 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) is 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is ZDXXVJZSPDUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4OS2/c1-6-30-23(18(5)31-21-11-16(3)22(26)17(4)12-21)28-29-25(30)33-14-20-13-32-24(27-20)19-9-7-15(2)8-10-19/h7-13,18H,6,14H2,1-5H3.
What are the key properties of 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?
4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 499.11 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19641588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).