N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide

C25H24Cl2N4O — CID 44571385

IUPACN-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H24Cl2N4O/c26-20-5-1-18(2-6-20)22-23(19-3-7-21(27)8-4-19)30-31(29-22)24(32)28-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-8,15-17H,9-14H2,(H,28,32)
InChIKeyMVABSSBGAJVDRS-UHFFFAOYSA-N
MW467.40 g/mol
LogP6.45
Rot. Bonds3

About N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide

N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide (PubChem CID 44571385) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide
PubChem CID44571385
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC NameN-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H24Cl2N4O/c26-20-5-1-18(2-6-20)22-23(19-3-7-21(27)8-4-19)30-31(29-22)24(32)28-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-8,15-17H,9-14H2,(H,28,32)
InChIKeyMVABSSBGAJVDRS-UHFFFAOYSA-N
XLogP6.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Bis-(2,4-dichloro-phenyl)-[1,2,3]triazole-2-carboxylic acid adamantan-1-ylamide
CID 44572101
4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide
CID 44571382
N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
CID 44571383
4,5-bis(4-chlorophenyl)-N-cyclohexyltriazole-2-carboxamide
CID 44571384
N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
CID 44572099
N-cyclohexyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
CID 44572100
N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
CID 44572102
2-(1-Adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole
CID 24955586
4,5-bis(2,4-dichlorophenyl)-N-octyltriazole-2-carboxamide
CID 59363136
4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide
CID 59363141
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide
CID 59363142
4,5-bis(4-chlorophenyl)-N-octyltriazole-2-carboxamide
CID 59363148

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide (CID 44571385) is N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide?
The InChIKey is MVABSSBGAJVDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O/c26-20-5-1-18(2-6-20)22-23(19-3-7-21(27)8-4-19)30-31(29-22)24(32)28-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-8,15-17H,9-14H2,(H,28,32).
What are the key properties of N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide?
N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4,5-bis(4-chlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44571385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).