3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide

C26H35N5O4 — CID 174605850

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide (PubChem CID 174605850) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide
• PubChem CID: 174605850
• Molecular Formula: C26H35N5O4
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.27
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide
• SMILES: CC(C)c1cc(C2N(c3ccc(CN4CCOCC4)cc3)C(C(N)=O)=NN2C(C)C)c(O)cc1O
• InChI: InChI=1S/C26H35N5O4/c1-16(2)20-13-21(23(33)14-22(20)32)26-30(25(24(27)34)28-31(26)17(3)4)19-7-5-18(6-8-19)15-29-9-11-35-12-10-29/h5-8,13-14,16-17,26,32-33H,9-12,15H2,1-4H3,(H2,27,34)
• InChIKey: ZUQBNBMMMIKTMX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 114.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide (CID 174605850) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide is CC(C)c1cc(C2N(c3ccc(CN4CCOCC4)cc3)C(C(N)=O)=NN2C(C)C)c(O)cc1O.

What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide?

The InChIKey is ZUQBNBMMMIKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-16(2)20-13-21(23(33)14-22(20)32)26-30(25(24(27)34)28-31(26)17(3)4)19-7-5-18(6-8-19)15-29-9-11-35-12-10-29/h5-8,13-14,16-17,26,32-33H,9-12,15H2,1-4H3,(H2,27,34).

What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide?

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 174605850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).