5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole

C17H19N3O — CID 63549541

IUPAC5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole
SMILESCc1ccc2oc(-c3n[nH]c(C4CCCCC4)n3)cc2c1
InChIInChI=1S/C17H19N3O/c1-11-7-8-14-13(9-11)10-15(21-14)17-18-16(19-20-17)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,18,19,20)
InChIKeyCRCMITKGEOINFP-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.57
Rot. Bonds2

About 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole

5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole (PubChem CID 63549541) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole
PubChem CID63549541
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole
SMILESCc1ccc2oc(-c3n[nH]c(C4CCCCC4)n3)cc2c1
InChIInChI=1S/C17H19N3O/c1-11-7-8-14-13(9-11)10-15(21-14)17-18-16(19-20-17)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,18,19,20)
InChIKeyCRCMITKGEOINFP-UHFFFAOYSA-N
XLogP4.57
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole (CID 63549541) is 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole is Cc1ccc2oc(-c3n[nH]c(C4CCCCC4)n3)cc2c1.
What is the InChIKey of 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole?
The InChIKey is CRCMITKGEOINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-7-8-14-13(9-11)10-15(21-14)17-18-16(19-20-17)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,18,19,20).
What are the key properties of 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 63549541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).