3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol

C17H19Cl2N7O3 — CID 118624838

About 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol

3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol (PubChem CID 118624838) has the molecular formula C17H19Cl2N7O3 and a molecular weight of 440.29 g/mol. Its IUPAC name is 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol
• PubChem CID: 118624838
• Molecular Formula: C17H19Cl2N7O3
• Molecular Weight: 440.29 g/mol
• Exact Mass: 439.09
• IUPAC Name: 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol
• SMILES: Nc1nc(Nc2cc(Cl)c(-c3ccc(OC(N)(N)C(O)CO)cc3)c(Cl)c2)n[nH]1
• InChI: InChI=1S/C17H19Cl2N7O3/c18-11-5-9(23-16-24-15(20)25-26-16)6-12(19)14(11)8-1-3-10(4-2-8)29-17(21,22)13(28)7-27/h1-6,13,27-28H,7,21-22H2,(H4,20,23,24,25,26)
• InChIKey: LYHSNLUVSFCNIN-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 181.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.29
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol?

The IUPAC name of 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol (CID 118624838) is 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol is Nc1nc(Nc2cc(Cl)c(-c3ccc(OC(N)(N)C(O)CO)cc3)c(Cl)c2)n[nH]1.

What is the InChIKey of 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol?

The InChIKey is LYHSNLUVSFCNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N7O3/c18-11-5-9(23-16-24-15(20)25-26-16)6-12(19)14(11)8-1-3-10(4-2-8)29-17(21,22)13(28)7-27/h1-6,13,27-28H,7,21-22H2,(H4,20,23,24,25,26).

What are the key properties of 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol?

3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol has a molecular weight of 440.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 118624838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).