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

C25H22Cl4N4O — CID 44572101

IUPACN-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H22Cl4N4O/c26-16-1-3-18(20(28)8-16)22-23(19-4-2-17(27)9-21(19)29)32-33(31-22)24(34)30-25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,30,34)
InChIKeyGPYNXTKNGYTHQE-UHFFFAOYSA-N
MW536.29 g/mol
LogP7.75
Rot. Bonds3

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

N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44572101) has the molecular formula C25H22Cl4N4O and a molecular weight of 536.29 g/mol. Its IUPAC name is N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44572101
Molecular FormulaC25H22Cl4N4O
Molecular Weight536.29 g/mol
Exact Mass534.05
IUPAC NameN-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H22Cl4N4O/c26-16-1-3-18(20(28)8-16)22-23(19-4-2-17(27)9-21(19)29)32-33(31-22)24(34)30-25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,30,34)
InChIKeyGPYNXTKNGYTHQE-UHFFFAOYSA-N
XLogP7.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.29
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44572101) is N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is GPYNXTKNGYTHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl4N4O/c26-16-1-3-18(20(28)8-16)22-23(19-4-2-17(27)9-21(19)29)32-33(31-22)24(34)30-25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,30,34).
What are the key properties of N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
N-(1-adamantyl)-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 536.29 g/mol, XLogP of 7.75, 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(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44572101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).