N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide

C13H22N18O2 — CID 130311538

About N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide

N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide (PubChem CID 130311538) has the molecular formula C13H22N18O2 and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide.

Molecular Properties

• Compound Name: N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide
• PubChem CID: 130311538
• Molecular Formula: C13H22N18O2
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide
• SMILES: NNc1nc(N)n(-c2nnc(Nc3n[nH]c(NNC(=O)NCCCCCNC=O)n3)nn2)n1
• InChI: InChI=1S/C13H22N18O2/c14-7-18-9(21-15)30-31(7)12-27-24-11(25-28-12)20-8-19-10(23-22-8)26-29-13(33)17-5-3-1-2-4-16-6-32/h6H,1-5,15H2,(H,16,32)(H2,17,29,33)(H3,14,18,21,30)(H3,19,20,22,23,24,25,26)
• InChIKey: RSWKFCDQMXIQDE-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 282.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide?

The IUPAC name of N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide (CID 130311538) is N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide.

What is the SMILES notation for N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide?

The canonical SMILES for N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide is NNc1nc(N)n(-c2nnc(Nc3n[nH]c(NNC(=O)NCCCCCNC=O)n3)nn2)n1.

What is the InChIKey of N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide?

The InChIKey is RSWKFCDQMXIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N18O2/c14-7-18-9(21-15)30-31(7)12-27-24-11(25-28-12)20-8-19-10(23-22-8)26-29-13(33)17-5-3-1-2-4-16-6-32/h6H,1-5,15H2,(H,16,32)(H2,17,29,33)(H3,14,18,21,30)(H3,19,20,22,23,24,25,26).

What are the key properties of N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide?

N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide has a molecular weight of 462.44 g/mol, XLogP of -2.88, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[3-[[6-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]formamide is sourced from PubChem (CID 130311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).