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

C25H23Cl3N4O — CID 44571383

IUPACN-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H23Cl3N4O/c26-18-3-1-17(2-4-18)22-23(20-6-5-19(27)10-21(20)28)31-32(30-22)24(33)29-25-11-14-7-15(12-25)9-16(8-14)13-25/h1-6,10,14-16H,7-9,11-13H2,(H,29,33)
InChIKeyJGDGYXCXNNNSTF-UHFFFAOYSA-N
MW501.85 g/mol
LogP7.10
Rot. Bonds3

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

N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44571383) has the molecular formula C25H23Cl3N4O and a molecular weight of 501.85 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44571383
Molecular FormulaC25H23Cl3N4O
Molecular Weight501.85 g/mol
Exact Mass500.09
IUPAC NameN-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H23Cl3N4O/c26-18-3-1-17(2-4-18)22-23(20-6-5-19(27)10-21(20)28)31-32(30-22)24(33)29-25-11-14-7-15(12-25)9-16(8-14)13-25/h1-6,10,14-16H,7-9,11-13H2,(H,29,33)
InChIKeyJGDGYXCXNNNSTF-UHFFFAOYSA-N
XLogP7.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44571383) is N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is JGDGYXCXNNNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O/c26-18-3-1-17(2-4-18)22-23(20-6-5-19(27)10-21(20)28)31-32(30-22)24(33)29-25-11-14-7-15(12-25)9-16(8-14)13-25/h1-6,10,14-16H,7-9,11-13H2,(H,29,33).
What are the key properties of N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
N-(1-adamantyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 501.85 g/mol, XLogP of 7.10, 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-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44571383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).