5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide

C24H29BrN4O4 — CID 68655142

IUPAC5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2nnc(C(N)=O)n2-c2ccc(OC)cc2)cc1Br
InChIInChI=1S/C24H29BrN4O4/c1-4-6-12-32-20-15-21(33-13-7-5-2)19(25)14-18(20)23-27-28-24(22(26)30)29(23)16-8-10-17(31-3)11-9-16/h8-11,14-15H,4-7,12-13H2,1-3H3,(H2,26,30)
InChIKeyVOJVINVSSAPJLB-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.16
Rot. Bonds12

About 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide

5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 68655142) has the molecular formula C24H29BrN4O4 and a molecular weight of 517.42 g/mol. Its IUPAC name is 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID68655142
Molecular FormulaC24H29BrN4O4
Molecular Weight517.42 g/mol
Exact Mass516.14
IUPAC Name5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2nnc(C(N)=O)n2-c2ccc(OC)cc2)cc1Br
InChIInChI=1S/C24H29BrN4O4/c1-4-6-12-32-20-15-21(33-13-7-5-2)19(25)14-18(20)23-27-28-24(22(26)30)29(23)16-8-10-17(31-3)11-9-16/h8-11,14-15H,4-7,12-13H2,1-3H3,(H2,26,30)
InChIKeyVOJVINVSSAPJLB-UHFFFAOYSA-N
XLogP5.16
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 68655142) is 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide is CCCCOc1cc(OCCCC)c(-c2nnc(C(N)=O)n2-c2ccc(OC)cc2)cc1Br.
What is the InChIKey of 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is VOJVINVSSAPJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4/c1-4-6-12-32-20-15-21(33-13-7-5-2)19(25)14-18(20)23-27-28-24(22(26)30)29(23)16-8-10-17(31-3)11-9-16/h8-11,14-15H,4-7,12-13H2,1-3H3,(H2,26,30).
What are the key properties of 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 68655142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).