1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one

C16H22N6O — CID 91779079

IUPAC1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one
SMILESCCc1nccn(Cc2nnc(C3CC(N)C3)n2C2CC2)c1=O
InChIInChI=1S/C16H22N6O/c1-2-13-16(23)21(6-5-18-13)9-14-19-20-15(10-7-11(17)8-10)22(14)12-3-4-12/h5-6,10-12H,2-4,7-9,17H2,1H3
InChIKeyPHSHORBSSMIKBG-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.99
Rot. Bonds5

About 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one

1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one (PubChem CID 91779079) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one.

Molecular Properties

Compound Name1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one
PubChem CID91779079
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one
SMILESCCc1nccn(Cc2nnc(C3CC(N)C3)n2C2CC2)c1=O
InChIInChI=1S/C16H22N6O/c1-2-13-16(23)21(6-5-18-13)9-14-19-20-15(10-7-11(17)8-10)22(14)12-3-4-12/h5-6,10-12H,2-4,7-9,17H2,1H3
InChIKeyPHSHORBSSMIKBG-UHFFFAOYSA-N
XLogP0.99
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one?
The IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one (CID 91779079) is 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one.
What is the SMILES notation for 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one?
The canonical SMILES for 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one is CCc1nccn(Cc2nnc(C3CC(N)C3)n2C2CC2)c1=O.
What is the InChIKey of 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one?
The InChIKey is PHSHORBSSMIKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-13-16(23)21(6-5-18-13)9-14-19-20-15(10-7-11(17)8-10)22(14)12-3-4-12/h5-6,10-12H,2-4,7-9,17H2,1H3.
What are the key properties of 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one?
1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one has a molecular weight of 314.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminocyclobutyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-3-ethylpyrazin-2-one is sourced from PubChem (CID 91779079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).