3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole

C15H27N3 — CID 113301075

IUPAC3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H27N3/c1-11(2)18-10-16-17-14(18)12-6-8-13(9-7-12)15(3,4)5/h10-13H,6-9H2,1-5H3
InChIKeyVSXGBAYMGOAERT-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.18
Rot. Bonds2

About 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole

3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 113301075) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID113301075
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H27N3/c1-11(2)18-10-16-17-14(18)12-6-8-13(9-7-12)15(3,4)5/h10-13H,6-9H2,1-5H3
InChIKeyVSXGBAYMGOAERT-UHFFFAOYSA-N
XLogP4.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole (CID 113301075) is 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is VSXGBAYMGOAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-11(2)18-10-16-17-14(18)12-6-8-13(9-7-12)15(3,4)5/h10-13H,6-9H2,1-5H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole?
3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 249.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113301075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).