2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

C15H22N4O3 — CID 154736624

About 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 154736624) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 154736624
• Molecular Formula: C15H22N4O3
• Molecular Weight: 306.37 g/mol
• Exact Mass: 306.17
• IUPAC Name: 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1CC1C(=O)NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H22N4O3/c20-14(10-9-11(10)15(21)22)16-7-4-6-13-18-17-12-5-2-1-3-8-19(12)13/h10-11H,1-9H2,(H,16,20)(H,21,22)
• InChIKey: PCYXGARXZIOXKB-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.37
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 154736624) is 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCCCc1nnc2n1CCCCC2.

What is the InChIKey of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is PCYXGARXZIOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-14(10-9-11(10)15(21)22)16-7-4-6-13-18-17-12-5-2-1-3-8-19(12)13/h10-11H,1-9H2,(H,16,20)(H,21,22).

What are the key properties of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?

2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154736624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).