2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C13H14F3N5O3S2 — CID 4841325

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14F3N5O3S2/c1-7(25-12-20-19-11(21(12)2)13(14,15)16)10(22)18-8-3-5-9(6-4-8)26(17,23)24/h3-7H,1-2H3,(H,18,22)(H2,17,23,24)
InChIKeyWGCBZCZVZPONFS-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.60
Rot. Bonds5

About 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 4841325) has the molecular formula C13H14F3N5O3S2 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID4841325
Molecular FormulaC13H14F3N5O3S2
Molecular Weight409.42 g/mol
Exact Mass409.05
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14F3N5O3S2/c1-7(25-12-20-19-11(21(12)2)13(14,15)16)10(22)18-8-3-5-9(6-4-8)26(17,23)24/h3-7H,1-2H3,(H,18,22)(H2,17,23,24)
InChIKeyWGCBZCZVZPONFS-UHFFFAOYSA-N
XLogP1.60
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 2046148
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3636779
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
N-[4-(aminosulfonyl)phenyl]-2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2229104
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876770
N-(3-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876772
2-[(5-butyl-1H-1,2,4-triazol-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide
CID 2162441
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2551249

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 4841325) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is WGCBZCZVZPONFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S2/c1-7(25-12-20-19-11(21(12)2)13(14,15)16)10(22)18-8-3-5-9(6-4-8)26(17,23)24/h3-7H,1-2H3,(H,18,22)(H2,17,23,24).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 409.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 4841325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).