5-(1-adamantyl)-2H-benzotriazole

C16H19N3 — CID 91679573

IUPAC5-(1-adamantyl)-2H-benzotriazole
SMILESc1cc2n[nH]nc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19N3/c1-2-14-15(18-19-17-14)6-13(1)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,17,18,19)
InChIKeyBJMOFTUZHFTOOM-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.43
Rot. Bonds1

About 5-(1-adamantyl)-2H-benzotriazole

5-(1-adamantyl)-2H-benzotriazole (PubChem CID 91679573) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-(1-adamantyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(1-adamantyl)-2H-benzotriazole
PubChem CID91679573
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name5-(1-adamantyl)-2H-benzotriazole
SMILESc1cc2n[nH]nc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19N3/c1-2-14-15(18-19-17-14)6-13(1)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,17,18,19)
InChIKeyBJMOFTUZHFTOOM-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2H-benzotriazole?
The IUPAC name of 5-(1-adamantyl)-2H-benzotriazole (CID 91679573) is 5-(1-adamantyl)-2H-benzotriazole.
What is the SMILES notation for 5-(1-adamantyl)-2H-benzotriazole?
The canonical SMILES for 5-(1-adamantyl)-2H-benzotriazole is c1cc2n[nH]nc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-2H-benzotriazole?
The InChIKey is BJMOFTUZHFTOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-14-15(18-19-17-14)6-13(1)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,17,18,19).
What are the key properties of 5-(1-adamantyl)-2H-benzotriazole?
5-(1-adamantyl)-2H-benzotriazole has a molecular weight of 253.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2H-benzotriazole is sourced from PubChem (CID 91679573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).