2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one

C12H21N3O — CID 75522137

IUPAC2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1C1CCCC1
InChIInChI=1S/C12H21N3O/c1-9-13-15(12(2,3)4)11(16)14(9)10-7-5-6-8-10/h10H,5-8H2,1-4H3
InChIKeyAULNUIXLDBFAGR-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.22
Rot. Bonds1

About 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one (PubChem CID 75522137) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one
PubChem CID75522137
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1C1CCCC1
InChIInChI=1S/C12H21N3O/c1-9-13-15(12(2,3)4)11(16)14(9)10-7-5-6-8-10/h10H,5-8H2,1-4H3
InChIKeyAULNUIXLDBFAGR-UHFFFAOYSA-N
XLogP2.22
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one (CID 75522137) is 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1C1CCCC1.
What is the InChIKey of 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one?
The InChIKey is AULNUIXLDBFAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9-13-15(12(2,3)4)11(16)14(9)10-7-5-6-8-10/h10H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one has a molecular weight of 223.32 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75522137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).