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

C19H23N3 — CID 10193044

IUPAC3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23N3/c1-22-17(16-5-3-2-4-6-16)20-21-18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3
InChIKeySPLKSRDVCTUAGF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.95
Rot. Bonds2

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

3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 10193044) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID10193044
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23N3/c1-22-17(16-5-3-2-4-6-16)20-21-18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3
InChIKeySPLKSRDVCTUAGF-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
3-(4-(4,4-difluoropentyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54582242
3-(4-(4-fluoropentyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54586091
1-Benzyl-3,5-diphenyl-1,2,4-triazole
CID 856237
4-methyl-3-(4-pentylbicyclo[2.2.2]octan-1-yl)-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 10250720
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
4-Benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929673
3-(4-Butylphenyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 44448620
4-Methyl-3-(4-pentylphenyl)-5-phenyl-1,2,4-triazole
CID 44448621
4-Methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448688
3-[2,3-Bis(trifluoromethyl)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448731
3-(4-(2-(ethylthio)ethyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54587121

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole (CID 10193044) is 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is SPLKSRDVCTUAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-22-17(16-5-3-2-4-6-16)20-21-18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3.
What are the key properties of 3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole?
3-(1-adamantyl)-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 293.41 g/mol, XLogP of 3.95, 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-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 10193044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).