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

C22H19FN6O3S2 — CID 16514033

IUPAC2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19FN6O3S2/c1-14(21(30)26-17-4-8-19(9-5-17)34(24,31)32)33-22-28-27-20(15-10-12-25-13-11-15)29(22)18-6-2-16(23)3-7-18/h2-14H,1H3,(H,26,30)(H2,24,31,32)
InChIKeyAQGKYPUGAWXXDT-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.24
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 16514033) has the molecular formula C22H19FN6O3S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID16514033
Molecular FormulaC22H19FN6O3S2
Molecular Weight498.57 g/mol
Exact Mass498.09
IUPAC Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19FN6O3S2/c1-14(21(30)26-17-4-8-19(9-5-17)34(24,31)32)33-22-28-27-20(15-10-12-25-13-11-15)29(22)18-6-2-16(23)3-7-18/h2-14H,1H3,(H,26,30)(H2,24,31,32)
InChIKeyAQGKYPUGAWXXDT-UHFFFAOYSA-N
XLogP3.24
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179827
(2R)-N-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895169
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16538125
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2638742
(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40795786
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 16514033) is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is CC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is AQGKYPUGAWXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S2/c1-14(21(30)26-17-4-8-19(9-5-17)34(24,31)32)33-22-28-27-20(15-10-12-25-13-11-15)29(22)18-6-2-16(23)3-7-18/h2-14H,1H3,(H,26,30)(H2,24,31,32).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 498.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 16514033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).