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

C26H34N4O3 — CID 169247941

IUPACN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C26H34N4O3/c1-8-9-14-33-22-13-11-19(26(4,5)6)16-20(22)27-25(31)24-18(3)30(29-28-24)21-15-17(2)10-12-23(21)32-7/h10-13,15-16H,8-9,14H2,1-7H3,(H,27,31)
InChIKeyKDGPZTGJUQTTCZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.62
Rot. Bonds8

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

N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169247941) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169247941
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C26H34N4O3/c1-8-9-14-33-22-13-11-19(26(4,5)6)16-20(22)27-25(31)24-18(3)30(29-28-24)21-15-17(2)10-12-23(21)32-7/h10-13,15-16H,8-9,14H2,1-7H3,(H,27,31)
InChIKeyKDGPZTGJUQTTCZ-UHFFFAOYSA-N
XLogP5.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.62
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-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (CID 169247941) is N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is KDGPZTGJUQTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-8-9-14-33-22-13-11-19(26(4,5)6)16-20(22)27-25(31)24-18(3)30(29-28-24)21-15-17(2)10-12-23(21)32-7/h10-13,15-16H,8-9,14H2,1-7H3,(H,27,31).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.62, 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-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169247941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).