2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C15H17F3N4OS2 — CID 78807681

IUPAC2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F3N4OS2/c1-9(13(23)19-8-15(16,17)18)25-14-21-20-12(22(14)10-4-5-10)7-11-3-2-6-24-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,19,23)
InChIKeyJYHAYLOJFYQSHO-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.42
Rot. Bonds7

About 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78807681) has the molecular formula C15H17F3N4OS2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78807681
Molecular FormulaC15H17F3N4OS2
Molecular Weight390.46 g/mol
Exact Mass390.08
IUPAC Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F3N4OS2/c1-9(13(23)19-8-15(16,17)18)25-14-21-20-12(22(14)10-4-5-10)7-11-3-2-6-24-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,19,23)
InChIKeyJYHAYLOJFYQSHO-UHFFFAOYSA-N
XLogP3.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 60598380
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51307158
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide
CID 41155920
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 8962881

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78807681) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JYHAYLOJFYQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS2/c1-9(13(23)19-8-15(16,17)18)25-14-21-20-12(22(14)10-4-5-10)7-11-3-2-6-24-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,19,23).
What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 390.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78807681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).