1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide

C21H20N6OS — CID 24620826

IUPAC1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)c3cn(Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C21H20N6OS/c1-14(2)16-8-10-17(11-9-16)20-24-25-21(29-20)22-19(28)18-13-27(26-23-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,22,25,28)
InChIKeyIJHYVWFYOUQYMR-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.22
Rot. Bonds6

About 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide

1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide (PubChem CID 24620826) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
PubChem CID24620826
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)c3cn(Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C21H20N6OS/c1-14(2)16-8-10-17(11-9-16)20-24-25-21(29-20)22-19(28)18-13-27(26-23-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,22,25,28)
InChIKeyIJHYVWFYOUQYMR-UHFFFAOYSA-N
XLogP4.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide (CID 24620826) is 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide is CC(C)c1ccc(-c2nnc(NC(=O)c3cn(Cc4ccccc4)nn3)s2)cc1.
What is the InChIKey of 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The InChIKey is IJHYVWFYOUQYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-14(2)16-8-10-17(11-9-16)20-24-25-21(29-20)22-19(28)18-13-27(26-23-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,22,25,28).
What are the key properties of 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 24620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).