4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C12H19N5O — CID 168701229

IUPAC4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C12H19N5O/c13-9-6-10(18)17(7-9)12-14-11(15-16-12)8-4-2-1-3-5-8/h8-9H,1-7,13H2,(H,14,15,16)
InChIKeyNVDDLFGJICTKNL-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.92
Rot. Bonds2

About 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 168701229) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID168701229
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C12H19N5O/c13-9-6-10(18)17(7-9)12-14-11(15-16-12)8-4-2-1-3-5-8/h8-9H,1-7,13H2,(H,14,15,16)
InChIKeyNVDDLFGJICTKNL-UHFFFAOYSA-N
XLogP0.92
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 168701229) is 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is NC1CC(=O)N(c2n[nH]c(C3CCCCC3)n2)C1.
What is the InChIKey of 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is NVDDLFGJICTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c13-9-6-10(18)17(7-9)12-14-11(15-16-12)8-4-2-1-3-5-8/h8-9H,1-7,13H2,(H,14,15,16).
What are the key properties of 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 249.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 168701229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).