5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide

C20H21ClFN5O3S — CID 142699566

IUPAC5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(N)=O)nnc1-c1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21ClFN5O3S/c1-20(2,3)11-5-7-12(8-6-11)26-31(29,30)16-10-15(22)14(21)9-13(16)18-24-25-19(17(23)28)27(18)4/h5-10,26H,1-4H3,(H2,23,28)
InChIKeyALNJNROMTFLISX-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.47
Rot. Bonds5

About 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide

5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 142699566) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
PubChem CID142699566
Molecular FormulaC20H21ClFN5O3S
Molecular Weight465.94 g/mol
Exact Mass465.10
IUPAC Name5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(N)=O)nnc1-c1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21ClFN5O3S/c1-20(2,3)11-5-7-12(8-6-11)26-31(29,30)16-10-15(22)14(21)9-13(16)18-24-25-19(17(23)28)27(18)4/h5-10,26H,1-4H3,(H2,23,28)
InChIKeyALNJNROMTFLISX-UHFFFAOYSA-N
XLogP3.47
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide (CID 142699566) is 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide is Cn1c(C(N)=O)nnc1-c1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ALNJNROMTFLISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c1-20(2,3)11-5-7-12(8-6-11)26-31(29,30)16-10-15(22)14(21)9-13(16)18-24-25-19(17(23)28)27(18)4/h5-10,26H,1-4H3,(H2,23,28).
What are the key properties of 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide?
5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142699566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).