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

C13H14F3N5O3S2 — CID 2565308

IUPAC(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](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)/t7-/m0/s1
InChIKeyWGCBZCZVZPONFS-ZETCQYMHSA-N
MW409.42 g/mol
LogP1.60
Rot. Bonds5

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

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2565308) has the molecular formula C13H14F3N5O3S2 and a molecular weight of 409.42 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID2565308
Molecular FormulaC13H14F3N5O3S2
Molecular Weight409.42 g/mol
Exact Mass409.05
IUPAC Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](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)/t7-/m0/s1
InChIKeyWGCBZCZVZPONFS-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 2565308) is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is WGCBZCZVZPONFS-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2S)-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 (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2565308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).