2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole

C25H25Cl2N3 — CID 69293410

IUPAC2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nn(C3C4CC5CC(C4)CC3C5)nc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H25Cl2N3/c1-14-2-4-17(5-3-14)23-24(21-7-6-20(26)13-22(21)27)29-30(28-23)25-18-9-15-8-16(11-18)12-19(25)10-15/h2-7,13,15-16,18-19,25H,8-12H2,1H3
InChIKeyYREBJRBWYUKKQG-UHFFFAOYSA-N
MW438.40 g/mol
LogP7.22
Rot. Bonds3

About 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole

2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole (PubChem CID 69293410) has the molecular formula C25H25Cl2N3 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole
PubChem CID69293410
Molecular FormulaC25H25Cl2N3
Molecular Weight438.40 g/mol
Exact Mass437.14
IUPAC Name2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nn(C3C4CC5CC(C4)CC3C5)nc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H25Cl2N3/c1-14-2-4-17(5-3-14)23-24(21-7-6-20(26)13-22(21)27)29-30(28-23)25-18-9-15-8-16(11-18)12-19(25)10-15/h2-7,13,15-16,18-19,25H,8-12H2,1H3
InChIKeyYREBJRBWYUKKQG-UHFFFAOYSA-N
XLogP7.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole?
The IUPAC name of 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole (CID 69293410) is 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole.
What is the SMILES notation for 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole?
The canonical SMILES for 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole is Cc1ccc(-c2nn(C3C4CC5CC(C4)CC3C5)nc2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole?
The InChIKey is YREBJRBWYUKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3/c1-14-2-4-17(5-3-14)23-24(21-7-6-20(26)13-22(21)27)29-30(28-23)25-18-9-15-8-16(11-18)12-19(25)10-15/h2-7,13,15-16,18-19,25H,8-12H2,1H3.
What are the key properties of 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole?
2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole has a molecular weight of 438.40 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-(2,4-dichlorophenyl)-5-(4-methylphenyl)triazole is sourced from PubChem (CID 69293410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).