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

C18H19N5O3S2 — CID 2638742

IUPAC(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19N5O3S2/c1-12(17(24)20-14-8-10-15(11-9-14)28(19,25)26)27-18-22-21-16(23(18)2)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)(H2,19,25,26)/t12-/m1/s1
InChIKeyNAKZHHLZRWQENO-GFCCVEGCSA-N
MW417.52 g/mol
LogP2.25
Rot. Bonds6

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

(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2638742) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID2638742
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19N5O3S2/c1-12(17(24)20-14-8-10-15(11-9-14)28(19,25)26)27-18-22-21-16(23(18)2)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)(H2,19,25,26)/t12-/m1/s1
InChIKeyNAKZHHLZRWQENO-GFCCVEGCSA-N
XLogP2.25
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2663382
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
(2S)-N-(3,5-dichlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895371
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2388281
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2639592
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40794687
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 2638742) is (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is NAKZHHLZRWQENO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-12(17(24)20-14-8-10-15(11-9-14)28(19,25)26)27-18-22-21-16(23(18)2)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)(H2,19,25,26)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 417.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2638742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).