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

C21H19ClN4OS2 — CID 46445372

IUPAC2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)n2C)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-26-20(15-5-9-18(27-2)10-6-15)24-25-21(26)29-13-17-12-28-19(23-17)11-14-3-7-16(22)8-4-14/h3-10,12H,11,13H2,1-2H3
InChIKeyKTEAWGMYHHOMRM-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.48
Rot. Bonds7

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

2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46445372) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46445372
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)n2C)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-26-20(15-5-9-18(27-2)10-6-15)24-25-21(26)29-13-17-12-28-19(23-17)11-14-3-7-16(22)8-4-14/h3-10,12H,11,13H2,1-2H3
InChIKeyKTEAWGMYHHOMRM-UHFFFAOYSA-N
XLogP5.48
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 39536637
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46435510
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
2-benzyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 43075355
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
2-ethyl-4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 29473143
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 46429076
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 46445372) is 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)n2C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is KTEAWGMYHHOMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-26-20(15-5-9-18(27-2)10-6-15)24-25-21(26)29-13-17-12-28-19(23-17)11-14-3-7-16(22)8-4-14/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 443.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46445372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).