N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide

C24H30N4O2 — CID 169248281

IUPACN-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2)c1C
InChIInChI=1S/C24H30N4O2/c1-6-7-15-30-21-14-13-18(24(3,4)5)16-20(21)25-23(29)22-17(2)28(27-26-22)19-11-9-8-10-12-19/h8-14,16H,6-7,15H2,1-5H3,(H,25,29)
InChIKeyGHSZLYYVZBYLMZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.30
Rot. Bonds7

About N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide

N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide (PubChem CID 169248281) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
PubChem CID169248281
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2)c1C
InChIInChI=1S/C24H30N4O2/c1-6-7-15-30-21-14-13-18(24(3,4)5)16-20(21)25-23(29)22-17(2)28(27-26-22)19-11-9-8-10-12-19/h8-14,16H,6-7,15H2,1-5H3,(H,25,29)
InChIKeyGHSZLYYVZBYLMZ-UHFFFAOYSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.30
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 N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide (CID 169248281) is N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide?
The InChIKey is GHSZLYYVZBYLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-6-7-15-30-21-14-13-18(24(3,4)5)16-20(21)25-23(29)22-17(2)28(27-26-22)19-11-9-8-10-12-19/h8-14,16H,6-7,15H2,1-5H3,(H,25,29).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 169248281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).