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

C22H20ClN5OS2 — CID 4666553

IUPAC2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(C)n3-c3cccc(Cl)c3)n2)cc1C
InChIInChI=1S/C22H20ClN5OS2/c1-13-7-8-17(9-14(13)2)24-21(29)19-11-30-20(25-19)12-31-22-27-26-15(3)28(22)18-6-4-5-16(23)10-18/h4-11H,12H2,1-3H3,(H,24,29)
InChIKeyGNQFRYJOBDHJAD-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.85
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 4666553) has the molecular formula C22H20ClN5OS2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID4666553
Molecular FormulaC22H20ClN5OS2
Molecular Weight470.02 g/mol
Exact Mass469.08
IUPAC Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(C)n3-c3cccc(Cl)c3)n2)cc1C
InChIInChI=1S/C22H20ClN5OS2/c1-13-7-8-17(9-14(13)2)24-21(29)19-11-30-20(25-19)12-31-22-27-26-15(3)28(22)18-6-4-5-16(23)10-18/h4-11H,12H2,1-3H3,(H,24,29)
InChIKeyGNQFRYJOBDHJAD-UHFFFAOYSA-N
XLogP5.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 3934123
N-(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3882169
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3996253
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3957261
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 3490711
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3947142
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5192942
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5034513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (CID 4666553) is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(CSc3nnc(C)n3-c3cccc(Cl)c3)n2)cc1C.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GNQFRYJOBDHJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS2/c1-13-7-8-17(9-14(13)2)24-21(29)19-11-30-20(25-19)12-31-22-27-26-15(3)28(22)18-6-4-5-16(23)10-18/h4-11H,12H2,1-3H3,(H,24,29).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4666553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).