4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide

C23H24Cl4N4O — CID 59363136

IUPAC4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide
SMILESCCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H24Cl4N4O/c1-2-3-4-5-6-7-12-28-23(32)31-29-21(17-10-8-15(24)13-19(17)26)22(30-31)18-11-9-16(25)14-20(18)27/h8-11,13-14H,2-7,12H2,1H3,(H,28,32)
InChIKeyJWUWRXKLHZCDLZ-UHFFFAOYSA-N
MW514.28 g/mol
LogP8.14
Rot. Bonds9

About 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide

4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide (PubChem CID 59363136) has the molecular formula C23H24Cl4N4O and a molecular weight of 514.28 g/mol. Its IUPAC name is 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide
PubChem CID59363136
Molecular FormulaC23H24Cl4N4O
Molecular Weight514.28 g/mol
Exact Mass512.07
IUPAC Name4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide
SMILESCCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H24Cl4N4O/c1-2-3-4-5-6-7-12-28-23(32)31-29-21(17-10-8-15(24)13-19(17)26)22(30-31)18-11-9-16(25)14-20(18)27/h8-11,13-14H,2-7,12H2,1H3,(H,28,32)
InChIKeyJWUWRXKLHZCDLZ-UHFFFAOYSA-N
XLogP8.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide?
The IUPAC name of 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide (CID 59363136) is 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide?
The canonical SMILES for 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide is CCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide?
The InChIKey is JWUWRXKLHZCDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl4N4O/c1-2-3-4-5-6-7-12-28-23(32)31-29-21(17-10-8-15(24)13-19(17)26)22(30-31)18-11-9-16(25)14-20(18)27/h8-11,13-14H,2-7,12H2,1H3,(H,28,32).
What are the key properties of 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide?
4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide has a molecular weight of 514.28 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide is sourced from PubChem (CID 59363136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).