N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide

C19H17FN4O — CID 131926590

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide (PubChem CID 131926590) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide
• PubChem CID: 131926590
• Molecular Formula: C19H17FN4O
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.14
• IUPAC Name: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide
• SMILES: O=C(NCc1nnc2n1CCC2)c1cccc(-c2ccccc2F)c1
• InChI: InChI=1S/C19H17FN4O/c20-16-8-2-1-7-15(16)13-5-3-6-14(11-13)19(25)21-12-18-23-22-17-9-4-10-24(17)18/h1-3,5-8,11H,4,9-10,12H2,(H,21,25)
• InChIKey: BZKJXPDDKXKUHO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide?

The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide (CID 131926590) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide.

What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide?

The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide is O=C(NCc1nnc2n1CCC2)c1cccc(-c2ccccc2F)c1.

What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide?

The InChIKey is BZKJXPDDKXKUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-16-8-2-1-7-15(16)13-5-3-6-14(11-13)19(25)21-12-18-23-22-17-9-4-10-24(17)18/h1-3,5-8,11H,4,9-10,12H2,(H,21,25).

What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide?

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide has a molecular weight of 336.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide is sourced from PubChem (CID 131926590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).