2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

C20H21ClFN5OS — CID 2460929

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3Cl)n2N)cc1
InChIInChI=1S/C20H21ClFN5OS/c1-20(2,3)13-6-4-12(5-7-13)18-25-26-19(27(18)23)29-11-17(28)24-16-9-8-14(22)10-15(16)21/h4-10H,11,23H2,1-3H3,(H,24,28)
InChIKeyKQASYNMHTJVDKX-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.48
Rot. Bonds5

About 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 2460929) has the molecular formula C20H21ClFN5OS and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID2460929
Molecular FormulaC20H21ClFN5OS
Molecular Weight433.94 g/mol
Exact Mass433.11
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3Cl)n2N)cc1
InChIInChI=1S/C20H21ClFN5OS/c1-20(2,3)13-6-4-12(5-7-13)18-25-26-19(27(18)23)29-11-17(28)24-16-9-8-14(22)10-15(16)21/h4-10H,11,23H2,1-3H3,(H,24,28)
InChIKeyKQASYNMHTJVDKX-UHFFFAOYSA-N
XLogP4.48
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2701616
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
N-(2-chloro-4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694810
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
methyl 2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2644689
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3517202
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4275295
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2645152

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (CID 2460929) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3Cl)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is KQASYNMHTJVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5OS/c1-20(2,3)13-6-4-12(5-7-13)18-25-26-19(27(18)23)29-11-17(28)24-16-9-8-14(22)10-15(16)21/h4-10H,11,23H2,1-3H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 433.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).