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

C20H17ClN4S2 — CID 40550255

IUPAC2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H17ClN4S2/c1-13-7-3-6-10-18(13)25-14(2)23-24-20(25)27-12-15-11-26-19(22-15)16-8-4-5-9-17(16)21/h3-11H,12H2,1-2H3
InChIKeyHNKUOSLZXHVFEL-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.95
Rot. Bonds5

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

2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 40550255) has the molecular formula C20H17ClN4S2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID40550255
Molecular FormulaC20H17ClN4S2
Molecular Weight412.97 g/mol
Exact Mass412.06
IUPAC Name2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H17ClN4S2/c1-13-7-3-6-10-18(13)25-14(2)23-24-20(25)27-12-15-11-26-19(22-15)16-8-4-5-9-17(16)21/h3-11H,12H2,1-2H3
InChIKeyHNKUOSLZXHVFEL-UHFFFAOYSA-N
XLogP5.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 41425379
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
2-(2-chlorophenyl)-4-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17266622
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
2-(2-chlorophenyl)-4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 4823510
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 9269320
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
2-(2-chlorophenyl)-4-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165077
2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 19728046
2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19726019
2-(2-chlorophenyl)-4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 17303308

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 40550255) is 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1ccccc1-n1c(C)nnc1SCc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HNKUOSLZXHVFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S2/c1-13-7-3-6-10-18(13)25-14(2)23-24-20(25)27-12-15-11-26-19(22-15)16-8-4-5-9-17(16)21/h3-11H,12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 412.97 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 40550255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).