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

C13H21N3O — CID 55132952

IUPAC3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCOCC3)n2)CC1
InChIInChI=1S/C13H21N3O/c1-2-4-10(5-3-1)12-14-13(16-15-12)11-6-8-17-9-7-11/h10-11H,1-9H2,(H,14,15,16)
InChIKeyAUOOPOMAIFXPDA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.75
Rot. Bonds2

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

3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 55132952) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID55132952
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCOCC3)n2)CC1
InChIInChI=1S/C13H21N3O/c1-2-4-10(5-3-1)12-14-13(16-15-12)11-6-8-17-9-7-11/h10-11H,1-9H2,(H,14,15,16)
InChIKeyAUOOPOMAIFXPDA-UHFFFAOYSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 55132952) is 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole is C1CCC(c2n[nH]c(C3CCOCC3)n2)CC1.
What is the InChIKey of 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is AUOOPOMAIFXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-4-10(5-3-1)12-14-13(16-15-12)11-6-8-17-9-7-11/h10-11H,1-9H2,(H,14,15,16).
What are the key properties of 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 235.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 55132952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).