2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide

C19H26F3N5OS — CID 34397850

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C19H26F3N5OS/c1-11-8-13(18(3,4)5)9-12(2)14(11)6-7-24-15(28)10-29-17-26-25-16(27(17)23)19(20,21)22/h8-9H,6-7,10,23H2,1-5H3,(H,24,28)
InChIKeySBEWYRULFBDRTG-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.38
Rot. Bonds6

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide (PubChem CID 34397850) has the molecular formula C19H26F3N5OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide
PubChem CID34397850
Molecular FormulaC19H26F3N5OS
Molecular Weight429.51 g/mol
Exact Mass429.18
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C19H26F3N5OS/c1-11-8-13(18(3,4)5)9-12(2)14(11)6-7-24-15(28)10-29-17-26-25-16(27(17)23)19(20,21)22/h8-9H,6-7,10,23H2,1-5H3,(H,24,28)
InChIKeySBEWYRULFBDRTG-UHFFFAOYSA-N
XLogP3.38
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7605212
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7605214
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 40576832
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7876321
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35975955
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34397807
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29169398
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7876556
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 8002220

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide (CID 34397850) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide?
The InChIKey is SBEWYRULFBDRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5OS/c1-11-8-13(18(3,4)5)9-12(2)14(11)6-7-24-15(28)10-29-17-26-25-16(27(17)23)19(20,21)22/h8-9H,6-7,10,23H2,1-5H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide has a molecular weight of 429.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 34397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).