N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C17H21N5OS — CID 110385253

About N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385253) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
• PubChem CID: 110385253
• Molecular Formula: C17H21N5OS
• Molecular Weight: 343.46 g/mol
• Exact Mass: 343.15
• IUPAC Name: N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
• SMILES: CC(C)c1nnc2sc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn12
• InChI: InChI=1S/C17H21N5OS/c1-10(2)13-19-20-16-22(13)21-15(24-16)14(23)18-12-8-6-11(7-9-12)17(3,4)5/h6-10H,1-5H3,(H,18,23)
• InChIKey: WUIJGRHILYZHCC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385253) is N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)c1nnc2sc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn12.

What is the InChIKey of N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?

The InChIKey is WUIJGRHILYZHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10(2)13-19-20-16-22(13)21-15(24-16)14(23)18-12-8-6-11(7-9-12)17(3,4)5/h6-10H,1-5H3,(H,18,23).

What are the key properties of N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?

N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).