2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide

C24H24ClN5OS2 — CID 42769790

IUPAC2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H24ClN5OS2/c1-24(2,3)27-22(31)19-14-32-21(26-19)15-33-23-29-28-20(12-16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)13-18/h4-11,13-14H,12,15H2,1-3H3,(H,27,31)
InChIKeyTZAPXDPUDCXXCE-UHFFFAOYSA-N
MW498.08 g/mol
LogP5.79
Rot. Bonds7

About 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide (PubChem CID 42769790) has the molecular formula C24H24ClN5OS2 and a molecular weight of 498.08 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
PubChem CID42769790
Molecular FormulaC24H24ClN5OS2
Molecular Weight498.08 g/mol
Exact Mass497.11
IUPAC Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H24ClN5OS2/c1-24(2,3)27-22(31)19-14-32-21(26-19)15-33-23-29-28-20(12-16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)13-18/h4-11,13-14H,12,15H2,1-3H3,(H,27,31)
InChIKeyTZAPXDPUDCXXCE-UHFFFAOYSA-N
XLogP5.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.08
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3934124
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769791
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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3611680
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5033077
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-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 42769765
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 3934123
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4666553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide (CID 42769790) is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide is CC(C)(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide?
The InChIKey is TZAPXDPUDCXXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS2/c1-24(2,3)27-22(31)19-14-32-21(26-19)15-33-23-29-28-20(12-16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)13-18/h4-11,13-14H,12,15H2,1-3H3,(H,27,31).
What are the key properties of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide has a molecular weight of 498.08 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).