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

C20H15ClFN5OS2 — CID 3934123

IUPAC2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1nnc(SCc2nc(C(=O)Nc3ccc(F)cc3)cs2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H15ClFN5OS2/c1-12-25-26-20(27(12)16-4-2-3-13(21)9-16)30-11-18-24-17(10-29-18)19(28)23-15-7-5-14(22)6-8-15/h2-10H,11H2,1H3,(H,23,28)
InChIKeyCFZLOZCJYVFMDV-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.37
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 3934123) has the molecular formula C20H15ClFN5OS2 and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID3934123
Molecular FormulaC20H15ClFN5OS2
Molecular Weight459.96 g/mol
Exact Mass459.04
IUPAC Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1nnc(SCc2nc(C(=O)Nc3ccc(F)cc3)cs2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H15ClFN5OS2/c1-12-25-26-20(27(12)16-4-2-3-13(21)9-16)30-11-18-24-17(10-29-18)19(28)23-15-7-5-14(22)6-8-15/h2-10H,11H2,1H3,(H,23,28)
InChIKeyCFZLOZCJYVFMDV-UHFFFAOYSA-N
XLogP5.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.37
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-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4666553
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-[[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-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3947142
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]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
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-(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-[[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-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4537412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 3934123) is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is Cc1nnc(SCc2nc(C(=O)Nc3ccc(F)cc3)cs2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CFZLOZCJYVFMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5OS2/c1-12-25-26-20(27(12)16-4-2-3-13(21)9-16)30-11-18-24-17(10-29-18)19(28)23-15-7-5-14(22)6-8-15/h2-10H,11H2,1H3,(H,23,28).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 5.37, 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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3934123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).