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

C21H19ClN4OS2 — CID 17302088

IUPAC2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-3-27-16-10-8-14(9-11-16)19-24-25-21(26(19)2)29-13-15-12-28-20(23-15)17-6-4-5-7-18(17)22/h4-12H,3,13H2,1-2H3
InChIKeyBFJGQKNBOVUJIH-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.95
Rot. Bonds7

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

2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 17302088) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID17302088
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-3-27-16-10-8-14(9-11-16)19-24-25-21(26(19)2)29-13-15-12-28-20(23-15)17-6-4-5-7-18(17)22/h4-12H,3,13H2,1-2H3
InChIKeyBFJGQKNBOVUJIH-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17266622
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
4-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19732329
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19632665
4-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398316
4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19642158
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17307664

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 17302088) is 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCOc1ccc(-c2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is BFJGQKNBOVUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-3-27-16-10-8-14(9-11-16)19-24-25-21(26(19)2)29-13-15-12-28-20(23-15)17-6-4-5-7-18(17)22/h4-12H,3,13H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 443.00 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17302088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).