N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide

C17H16F3N5OS2 — CID 52780598

IUPACN-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F
InChIInChI=1S/C17H16F3N5OS2/c1-24(8-12-4-7-27-9-12)14(26)10-28-16-23-22-15(13-2-5-21-6-3-13)25(16)11-17(18,19)20/h2-7,9H,8,10-11H2,1H3
InChIKeyHWFPWBPYFGQUMC-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.71
Rot. Bonds7

About N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide

N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 52780598) has the molecular formula C17H16F3N5OS2 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID52780598
Molecular FormulaC17H16F3N5OS2
Molecular Weight427.48 g/mol
Exact Mass427.07
IUPAC NameN-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F
InChIInChI=1S/C17H16F3N5OS2/c1-24(8-12-4-7-27-9-12)14(26)10-28-16-23-22-15(13-2-5-21-6-3-13)25(16)11-17(18,19)20/h2-7,9H,8,10-11H2,1H3
InChIKeyHWFPWBPYFGQUMC-UHFFFAOYSA-N
XLogP3.71
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60601020
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895269
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580225
N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 17409509
N-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55399507
1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 86882588
N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31457831
2-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-methylacetamide
CID 8883473
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 40669987
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 41426866
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317114
N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 39968583

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide (CID 52780598) is N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide is CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F.
What is the InChIKey of N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is HWFPWBPYFGQUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS2/c1-24(8-12-4-7-27-9-12)14(26)10-28-16-23-22-15(13-2-5-21-6-3-13)25(16)11-17(18,19)20/h2-7,9H,8,10-11H2,1H3.
What are the key properties of N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 52780598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).