5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole

C16H21N3O2 — CID 61336565

IUPAC5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1cccc(OC)c1-c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C16H21N3O2/c1-20-12-9-6-10-13(21-2)14(12)16-17-15(18-19-16)11-7-4-3-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18,19)
InChIKeyDUBKOMPSWPMTJT-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.54
Rot. Bonds4

About 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole

5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole (PubChem CID 61336565) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole
PubChem CID61336565
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1cccc(OC)c1-c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C16H21N3O2/c1-20-12-9-6-10-13(21-2)14(12)16-17-15(18-19-16)11-7-4-3-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18,19)
InChIKeyDUBKOMPSWPMTJT-UHFFFAOYSA-N
XLogP3.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole (CID 61336565) is 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole is COc1cccc(OC)c1-c1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is DUBKOMPSWPMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-20-12-9-6-10-13(21-2)14(12)16-17-15(18-19-16)11-7-4-3-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61336565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).