3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole

C17H25N3O — CID 59656177

IUPAC3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCn1c(C2CCOC2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-20-15(14-2-3-21-10-14)18-19-16(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3
InChIKeyHMUTZPQHWVIBBI-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.79
Rot. Bonds2

About 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole

3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 59656177) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID59656177
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCn1c(C2CCOC2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-20-15(14-2-3-21-10-14)18-19-16(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3
InChIKeyHMUTZPQHWVIBBI-UHFFFAOYSA-N
XLogP2.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole (CID 59656177) is 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole is Cn1c(C2CCOC2)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is HMUTZPQHWVIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-20-15(14-2-3-21-10-14)18-19-16(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3.
What are the key properties of 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 287.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 59656177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).