2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole

C24H24ClN3 — CID 24955586

IUPAC2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole
SMILESClc1ccc(-c2nn(C34CC5CC(CC(C5)C3)C4)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H24ClN3/c25-21-8-6-20(7-9-21)23-22(19-4-2-1-3-5-19)26-28(27-23)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18H,10-15H2
InChIKeyZUHBQESPBLZOFZ-UHFFFAOYSA-N
MW389.93 g/mol
LogP6.19
Rot. Bonds3

About 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole

2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole (PubChem CID 24955586) has the molecular formula C24H24ClN3 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole.

Molecular Properties

Compound Name2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole
PubChem CID24955586
Molecular FormulaC24H24ClN3
Molecular Weight389.93 g/mol
Exact Mass389.17
IUPAC Name2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole
SMILESClc1ccc(-c2nn(C34CC5CC(CC(C5)C3)C4)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H24ClN3/c25-21-8-6-20(7-9-21)23-22(19-4-2-1-3-5-19)26-28(27-23)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18H,10-15H2
InChIKeyZUHBQESPBLZOFZ-UHFFFAOYSA-N
XLogP6.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole?
The IUPAC name of 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole (CID 24955586) is 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole.
What is the SMILES notation for 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole?
The canonical SMILES for 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole is Clc1ccc(-c2nn(C34CC5CC(CC(C5)C3)C4)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole?
The InChIKey is ZUHBQESPBLZOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3/c25-21-8-6-20(7-9-21)23-22(19-4-2-1-3-5-19)26-28(27-23)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18H,10-15H2.
What are the key properties of 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole?
2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole has a molecular weight of 389.93 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-(4-chlorophenyl)-5-phenyltriazole is sourced from PubChem (CID 24955586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).