N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide

C21H18Cl4N4O — CID 44572100

IUPACN-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H18Cl4N4O/c22-12-6-8-15(17(24)10-12)19-20(16-9-7-13(23)11-18(16)25)28-29(27-19)21(30)26-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,26,30)
InChIKeyMPIOCGKQQUDDLT-UHFFFAOYSA-N
MW484.21 g/mol
LogP7.12
Rot. Bonds3

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

N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44572100) has the molecular formula C21H18Cl4N4O and a molecular weight of 484.21 g/mol. Its IUPAC name is N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44572100
Molecular FormulaC21H18Cl4N4O
Molecular Weight484.21 g/mol
Exact Mass482.02
IUPAC NameN-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H18Cl4N4O/c22-12-6-8-15(17(24)10-12)19-20(16-9-7-13(23)11-18(16)25)28-29(27-19)21(30)26-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,26,30)
InChIKeyMPIOCGKQQUDDLT-UHFFFAOYSA-N
XLogP7.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.21
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44572100) is N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is MPIOCGKQQUDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4N4O/c22-12-6-8-15(17(24)10-12)19-20(16-9-7-13(23)11-18(16)25)28-29(27-19)21(30)26-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,26,30).
What are the key properties of N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 484.21 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44572100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).