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

C21H25N3O — CID 59656197

IUPAC3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc3c(c2)CCO3)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3O/c1-24-19(17-2-3-18-16(9-17)4-5-25-18)22-23-20(24)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-3,9,13-15H,4-8,10-12H2,1H3
InChIKeyFSIFSFPNUWSTJQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.88
Rot. Bonds2

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

3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole (PubChem CID 59656197) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole
PubChem CID59656197
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc3c(c2)CCO3)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3O/c1-24-19(17-2-3-18-16(9-17)4-5-25-18)22-23-20(24)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-3,9,13-15H,4-8,10-12H2,1H3
InChIKeyFSIFSFPNUWSTJQ-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-1,2,4-triazole
CID 115393480
3-(2,3-dihydro-1-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532675
2-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbenzimidazole-5-carbonitrile
CID 104712778
2-(2,3-dihydro-1-benzofuran-5-yl)-7-methylpurine
CID 157018415
7-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428831
2-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylphenyl)imidazole
CID 58947269
5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-amine
CID 66199605
2-(2,3-dihydro-1-benzofuran-5-yl)-5-methylaniline
CID 82766457
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601953
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyridine
CID 122202103
2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66043197

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole (CID 59656197) is 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc3c(c2)CCO3)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole?
The InChIKey is FSIFSFPNUWSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-24-19(17-2-3-18-16(9-17)4-5-25-18)22-23-20(24)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-3,9,13-15H,4-8,10-12H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole?
3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole has a molecular weight of 335.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 59656197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).