3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole

C15H23N3 — CID 115393869

IUPAC3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23N3/c1-10(2)18-9-16-17-14(18)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3
InChIKeySETXBUHMZYOHRO-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.33
Rot. Bonds2

About 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole

3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115393869) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115393869
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23N3/c1-10(2)18-9-16-17-14(18)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3
InChIKeySETXBUHMZYOHRO-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole (CID 115393869) is 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is SETXBUHMZYOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-10(2)18-9-16-17-14(18)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole?
3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 245.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115393869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).