5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide

C12H13BrN4OS — CID 93318536

About 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide

5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide (PubChem CID 93318536) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
• PubChem CID: 93318536
• Molecular Formula: C12H13BrN4OS
• Molecular Weight: 341.23 g/mol
• Exact Mass: 340.00
• IUPAC Name: 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1csc(Br)c1)c1nnc2n1CCC2
• InChI: InChI=1S/C12H13BrN4OS/c1-7(11-16-15-10-3-2-4-17(10)11)14-12(18)8-5-9(13)19-6-8/h5-7H,2-4H2,1H3,(H,14,18)/t7-/m1/s1
• InChIKey: LURAYENSZUGWMO-SSDOTTSWSA-N
• XLogP: 2.54
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.23
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide?

The IUPAC name of 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide (CID 93318536) is 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide?

The canonical SMILES for 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide is C[C@@H](NC(=O)c1csc(Br)c1)c1nnc2n1CCC2.

What is the InChIKey of 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide?

The InChIKey is LURAYENSZUGWMO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c1-7(11-16-15-10-3-2-4-17(10)11)14-12(18)8-5-9(13)19-6-8/h5-7H,2-4H2,1H3,(H,14,18)/t7-/m1/s1.

What are the key properties of 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide?

5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 93318536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).