3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

C19H21FN4O2S2 — CID 56528995

IUPAC3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
InChIInChI=1S/C19H21FN4O2S2/c1-14-8-10-15(11-9-14)24-18(16-6-3-4-7-17(16)20)22-23-19(24)27-12-5-13-28(25,26)21-2/h3-4,6-11,21H,5,12-13H2,1-2H3
InChIKeyHXFJIZJVXCRSGD-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.41
Rot. Bonds8

About 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (PubChem CID 56528995) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
PubChem CID56528995
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC Name3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
InChIInChI=1S/C19H21FN4O2S2/c1-14-8-10-15(11-9-14)24-18(16-6-3-4-7-17(16)20)22-23-19(24)27-12-5-13-28(25,26)21-2/h3-4,6-11,21H,5,12-13H2,1-2H3
InChIKeyHXFJIZJVXCRSGD-UHFFFAOYSA-N
XLogP3.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56529205
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CID 2696301
3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 35359309
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55410403
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518571
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 5181401
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26924505

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (CID 56528995) is 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1.
What is the InChIKey of 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The InChIKey is HXFJIZJVXCRSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c1-14-8-10-15(11-9-14)24-18(16-6-3-4-7-17(16)20)22-23-19(24)27-12-5-13-28(25,26)21-2/h3-4,6-11,21H,5,12-13H2,1-2H3.
What are the key properties of 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide has a molecular weight of 420.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 56528995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).