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

C15H27N3 — CID 114282263

IUPAC5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole
SMILESCC(C)C(c1n[nH]c(C2CCCCC2)n1)C(C)C
InChIInChI=1S/C15H27N3/c1-10(2)13(11(3)4)15-16-14(17-18-15)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,16,17,18)
InChIKeyIVTBWUOUOYDWML-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.25
Rot. Bonds4

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

5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole (PubChem CID 114282263) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole
PubChem CID114282263
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole
SMILESCC(C)C(c1n[nH]c(C2CCCCC2)n1)C(C)C
InChIInChI=1S/C15H27N3/c1-10(2)13(11(3)4)15-16-14(17-18-15)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,16,17,18)
InChIKeyIVTBWUOUOYDWML-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole (CID 114282263) is 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole is CC(C)C(c1n[nH]c(C2CCCCC2)n1)C(C)C.
What is the InChIKey of 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole?
The InChIKey is IVTBWUOUOYDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-10(2)13(11(3)4)15-16-14(17-18-15)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,16,17,18).
What are the key properties of 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole has a molecular weight of 249.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(2,4-dimethylpentan-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 114282263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).