N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide

C25H32N4O3 — CID 169248240

IUPACN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
InChIInChI=1S/C25H32N4O3/c1-7-8-15-32-21-14-13-18(25(3,4)5)16-19(21)26-24(30)23-17(2)29(28-27-23)20-11-9-10-12-22(20)31-6/h9-14,16H,7-8,15H2,1-6H3,(H,26,30)
InChIKeyBFEGOGQVNYZSMN-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.31
Rot. Bonds8

About N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248240) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248240
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
InChIInChI=1S/C25H32N4O3/c1-7-8-15-32-21-14-13-18(25(3,4)5)16-19(21)26-24(30)23-17(2)29(28-27-23)20-11-9-10-12-22(20)31-6/h9-14,16H,7-8,15H2,1-6H3,(H,26,30)
InChIKeyBFEGOGQVNYZSMN-UHFFFAOYSA-N
XLogP5.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248240) is N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is BFEGOGQVNYZSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-7-8-15-32-21-14-13-18(25(3,4)5)16-19(21)26-24(30)23-17(2)29(28-27-23)20-11-9-10-12-22(20)31-6/h9-14,16H,7-8,15H2,1-6H3,(H,26,30).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).