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

C21H19ClN4S2 — CID 19728718

IUPAC4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4S2/c1-3-26-19(15-7-9-17(22)10-8-15)24-25-21(26)28-13-18-12-27-20(23-18)16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3
InChIKeyLGOGDKYHFUSQSV-UHFFFAOYSA-N
MW427.00 g/mol
LogP6.34
Rot. Bonds6

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

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (PubChem CID 19728718) has the molecular formula C21H19ClN4S2 and a molecular weight of 427.00 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
PubChem CID19728718
Molecular FormulaC21H19ClN4S2
Molecular Weight427.00 g/mol
Exact Mass426.07
IUPAC Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4S2/c1-3-26-19(15-7-9-17(22)10-8-15)24-25-21(26)28-13-18-12-27-20(23-18)16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3
InChIKeyLGOGDKYHFUSQSV-UHFFFAOYSA-N
XLogP6.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.00
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole with MolForge

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Related Compounds

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
4-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 17383129
2-(2-chlorophenyl)-4-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17266622
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112782074
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
3-[5-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17303936
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
4-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731654
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (CID 19728718) is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?
The InChIKey is LGOGDKYHFUSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S2/c1-3-26-19(15-7-9-17(22)10-8-15)24-25-21(26)28-13-18-12-27-20(23-18)16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole has a molecular weight of 427.00 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19728718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).