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

C21H20Cl2N4O — CID 44571384

IUPAC4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20Cl2N4O/c22-16-10-6-14(7-11-16)19-20(15-8-12-17(23)13-9-15)26-27(25-19)21(28)24-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,24,28)
InChIKeyOIQAKJMTFDOQDO-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.81
Rot. Bonds3

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

4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide (PubChem CID 44571384) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide
PubChem CID44571384
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20Cl2N4O/c22-16-10-6-14(7-11-16)19-20(15-8-12-17(23)13-9-15)26-27(25-19)21(28)24-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,24,28)
InChIKeyOIQAKJMTFDOQDO-UHFFFAOYSA-N
XLogP5.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide (CID 44571384) is 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide is O=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide?
The InChIKey is OIQAKJMTFDOQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-16-10-6-14(7-11-16)19-20(15-8-12-17(23)13-9-15)26-27(25-19)21(28)24-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,24,28).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 5.81, 3 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-cyclohexyltriazole-2-carboxamide is sourced from PubChem (CID 44571384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).