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

C23H26Cl2N4O — CID 59363148

IUPAC4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide
SMILESCCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26Cl2N4O/c1-2-3-4-5-6-7-16-26-23(30)29-27-21(17-8-12-19(24)13-9-17)22(28-29)18-10-14-20(25)15-11-18/h8-15H,2-7,16H2,1H3,(H,26,30)
InChIKeyQAVXWTISKDJBNE-UHFFFAOYSA-N
MW445.39 g/mol
LogP6.84
Rot. Bonds9

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

4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide (PubChem CID 59363148) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide
PubChem CID59363148
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide
SMILESCCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26Cl2N4O/c1-2-3-4-5-6-7-16-26-23(30)29-27-21(17-8-12-19(24)13-9-17)22(28-29)18-10-14-20(25)15-11-18/h8-15H,2-7,16H2,1H3,(H,26,30)
InChIKeyQAVXWTISKDJBNE-UHFFFAOYSA-N
XLogP6.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 56.84
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(4-chlorophenyl)-N-octyltriazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide (CID 59363148) is 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide is CCCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide?
The InChIKey is QAVXWTISKDJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O/c1-2-3-4-5-6-7-16-26-23(30)29-27-21(17-8-12-19(24)13-9-17)22(28-29)18-10-14-20(25)15-11-18/h8-15H,2-7,16H2,1H3,(H,26,30).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide is sourced from PubChem (CID 59363148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).