2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C15H14F3N7OS — CID 4909420

IUPAC2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)n[nH]1
InChIInChI=1S/C15H14F3N7OS/c1-8-6-11(22-21-8)13-23-24-14(25(13)19)27-7-12(26)20-10-5-3-2-4-9(10)15(16,17)18/h2-6H,7,19H2,1H3,(H,20,26)(H,21,22)
InChIKeyPGJQCDBARJIIIX-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.44
Rot. Bonds5

About 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4909420) has the molecular formula C15H14F3N7OS and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4909420
Molecular FormulaC15H14F3N7OS
Molecular Weight397.39 g/mol
Exact Mass397.09
IUPAC Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)n[nH]1
InChIInChI=1S/C15H14F3N7OS/c1-8-6-11(22-21-8)13-23-24-14(25(13)19)27-7-12(26)20-10-5-3-2-4-9(10)15(16,17)18/h2-6H,7,19H2,1H3,(H,20,26)(H,21,22)
InChIKeyPGJQCDBARJIIIX-UHFFFAOYSA-N
XLogP2.44
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-fluorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3811303
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)acetamide
CID 3243974
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 4189771
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 4640649
6-methyl-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665524
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249322
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 2097711
N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2359310
N-(2-methylphenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667324
N-(2,4-difluorophenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
2-{[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,5-dimethylphenyl)acetamide
CID 4902073
2-{[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-difluorophenyl)acetamide
CID 4905194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4909420) is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)n[nH]1.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PGJQCDBARJIIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7OS/c1-8-6-11(22-21-8)13-23-24-14(25(13)19)27-7-12(26)20-10-5-3-2-4-9(10)15(16,17)18/h2-6H,7,19H2,1H3,(H,20,26)(H,21,22).
What are the key properties of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4909420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).