1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

C24H30N4O2 — CID 67742565

IUPAC1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCCCOC(c1ccc(C)c(-n2nc(C(N)=O)nc2-c2ccccc2)c1)C(C)C
InChIInChI=1S/C24H30N4O2/c1-5-6-14-30-21(16(2)3)19-13-12-17(4)20(15-19)28-24(18-10-8-7-9-11-18)26-23(27-28)22(25)29/h7-13,15-16,21H,5-6,14H2,1-4H3,(H2,25,29)
InChIKeyQGDGOUNFDVJKIM-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.86
Rot. Bonds9

About 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 67742565) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID67742565
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCCCOC(c1ccc(C)c(-n2nc(C(N)=O)nc2-c2ccccc2)c1)C(C)C
InChIInChI=1S/C24H30N4O2/c1-5-6-14-30-21(16(2)3)19-13-12-17(4)20(15-19)28-24(18-10-8-7-9-11-18)26-23(27-28)22(25)29/h7-13,15-16,21H,5-6,14H2,1-4H3,(H2,25,29)
InChIKeyQGDGOUNFDVJKIM-UHFFFAOYSA-N
XLogP4.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.86
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 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (CID 67742565) is 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is CCCCOC(c1ccc(C)c(-n2nc(C(N)=O)nc2-c2ccccc2)c1)C(C)C.
What is the InChIKey of 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QGDGOUNFDVJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-5-6-14-30-21(16(2)3)19-13-12-17(4)20(15-19)28-24(18-10-8-7-9-11-18)26-23(27-28)22(25)29/h7-13,15-16,21H,5-6,14H2,1-4H3,(H2,25,29).
What are the key properties of 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-butoxy-2-methylpropyl)-2-methylphenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 67742565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).