3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole

C13H23N3 — CID 59476472

IUPAC3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole
SMILESCC1CCC(n2cnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C13H23N3/c1-10-5-7-11(8-6-10)16-9-14-12(15-16)13(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyNPCBBZXFEYHYPJ-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.33
Rot. Bonds1

About 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole

3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole (PubChem CID 59476472) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole
PubChem CID59476472
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole
SMILESCC1CCC(n2cnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C13H23N3/c1-10-5-7-11(8-6-10)16-9-14-12(15-16)13(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyNPCBBZXFEYHYPJ-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole (CID 59476472) is 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole is CC1CCC(n2cnc(C(C)(C)C)n2)CC1.
What is the InChIKey of 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole?
The InChIKey is NPCBBZXFEYHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-10-5-7-11(8-6-10)16-9-14-12(15-16)13(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole?
3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole has a molecular weight of 221.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole is sourced from PubChem (CID 59476472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).