2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide

C22H20Cl4N4O — CID 44571528

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1
InChIInChI=1S/C22H20Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,27,31)
InChIKeyPNCMLEMYFUUUDT-UHFFFAOYSA-N
MW498.24 g/mol
LogP6.67
Rot. Bonds5

About 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide

2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide (PubChem CID 44571528) has the molecular formula C22H20Cl4N4O and a molecular weight of 498.24 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide
PubChem CID44571528
Molecular FormulaC22H20Cl4N4O
Molecular Weight498.24 g/mol
Exact Mass496.04
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1
InChIInChI=1S/C22H20Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,27,31)
InChIKeyPNCMLEMYFUUUDT-UHFFFAOYSA-N
XLogP6.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide (CID 44571528) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide is O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide?
The InChIKey is PNCMLEMYFUUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,27,31).
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide?
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide has a molecular weight of 498.24 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 44571528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).