1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid

C13H13ClF2N4O3 — CID 167977039

About 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid

1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 167977039) has the molecular formula C13H13ClF2N4O3 and a molecular weight of 346.72 g/mol. Its IUPAC name is 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid
• PubChem CID: 167977039
• Molecular Formula: C13H13ClF2N4O3
• Molecular Weight: 346.72 g/mol
• Exact Mass: 346.06
• IUPAC Name: 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid
• SMILES: O=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)Cl)C2)CC=CC1
• InChI: InChI=1S/C13H13ClF2N4O3/c14-13(15,16)9-18-17-8-7-19(5-6-20(8)9)10(21)12(11(22)23)3-1-2-4-12/h1-2H,3-7H2,(H,22,23)
• InChIKey: ZNBJSWDCGSJECJ-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.72
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid?

The IUPAC name of 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid (CID 167977039) is 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid.

What is the SMILES notation for 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid?

The canonical SMILES for 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid is O=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)Cl)C2)CC=CC1.

What is the InChIKey of 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid?

The InChIKey is ZNBJSWDCGSJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O3/c14-13(15,16)9-18-17-8-7-19(5-6-20(8)9)10(21)12(11(22)23)3-1-2-4-12/h1-2H,3-7H2,(H,22,23).

What are the key properties of 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid?

1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 346.72 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 167977039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).