6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid

C26H32N4O2 — CID 90974913

IUPAC6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid
SMILESCc1ccc(-c2nnc(N(CCCCCC(=O)O)C(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H32N4O2/c1-18(2)30(17-7-5-6-8-23(31)32)26-27-24(21-13-9-19(3)10-14-21)25(28-29-26)22-15-11-20(4)12-16-22/h9-16,18H,5-8,17H2,1-4H3,(H,31,32)
InChIKeyGCUUVGKRARDWGD-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.68
Rot. Bonds10

About 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid

6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid (PubChem CID 90974913) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid
PubChem CID90974913
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid
SMILESCc1ccc(-c2nnc(N(CCCCCC(=O)O)C(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H32N4O2/c1-18(2)30(17-7-5-6-8-23(31)32)26-27-24(21-13-9-19(3)10-14-21)25(28-29-26)22-15-11-20(4)12-16-22/h9-16,18H,5-8,17H2,1-4H3,(H,31,32)
InChIKeyGCUUVGKRARDWGD-UHFFFAOYSA-N
XLogP5.68
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid?
The IUPAC name of 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid (CID 90974913) is 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid.
What is the SMILES notation for 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid?
The canonical SMILES for 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid is Cc1ccc(-c2nnc(N(CCCCCC(=O)O)C(C)C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid?
The InChIKey is GCUUVGKRARDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-18(2)30(17-7-5-6-8-23(31)32)26-27-24(21-13-9-19(3)10-14-21)25(28-29-26)22-15-11-20(4)12-16-22/h9-16,18H,5-8,17H2,1-4H3,(H,31,32).
What are the key properties of 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid?
6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid has a molecular weight of 432.57 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-propan-2-ylamino]hexanoic acid is sourced from PubChem (CID 90974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).