1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

C18H16FN7OS — CID 171484355

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (PubChem CID 171484355) has the molecular formula C18H16FN7OS and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
• PubChem CID: 171484355
• Molecular Formula: C18H16FN7OS
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.11
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nc3ccc(F)cc3s2)n1
• InChI: InChI=1S/C18H16FN7OS/c1-10(2)26-9-20-25-16(26)13-4-3-5-15(21-13)23-17(27)24-18-22-12-7-6-11(19)8-14(12)28-18/h3-10H,1-2H3,(H2,21,22,23,24,27)
• InChIKey: AVDIHMDONBKEBM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (CID 171484355) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nc3ccc(F)cc3s2)n1.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?

The InChIKey is AVDIHMDONBKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7OS/c1-10(2)26-9-20-25-16(26)13-4-3-5-15(21-13)23-17(27)24-18-22-12-7-6-11(19)8-14(12)28-18/h3-10H,1-2H3,(H2,21,22,23,24,27).

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea has a molecular weight of 397.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 171484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).