2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine

C16H25N7 — CID 72918546

About 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine

2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine (PubChem CID 72918546) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
• PubChem CID: 72918546
• Molecular Formula: C16H25N7
• Molecular Weight: 315.43 g/mol
• Exact Mass: 315.22
• IUPAC Name: 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
• SMILES: NCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
• InChI: InChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2
• InChIKey: TUYFIPCEFGTVJO-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 77.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.43
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?

The IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine (CID 72918546) is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine.

What is the SMILES notation for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?

The canonical SMILES for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine is NCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.

What is the InChIKey of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?

The InChIKey is TUYFIPCEFGTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2.

What are the key properties of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?

2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine has a molecular weight of 315.43 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 72918546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).