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

C19H23N3 — CID 59656085

IUPAC3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1
InChIInChI=1S/C19H23N3/c1-13-20-21-18(22(13)17-5-3-2-4-6-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,14-16H,7-12H2,1H3
InChIKeyBOYLMIJHXFDVAY-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.04
Rot. Bonds2

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

3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole (PubChem CID 59656085) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole
PubChem CID59656085
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1
InChIInChI=1S/C19H23N3/c1-13-20-21-18(22(13)17-5-3-2-4-6-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,14-16H,7-12H2,1H3
InChIKeyBOYLMIJHXFDVAY-UHFFFAOYSA-N
XLogP4.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole (CID 59656085) is 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole is Cc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1.
What is the InChIKey of 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole?
The InChIKey is BOYLMIJHXFDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-13-20-21-18(22(13)17-5-3-2-4-6-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,14-16H,7-12H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole?
3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole has a molecular weight of 293.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 59656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).