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

C16H23N5O2 — CID 91774455

IUPAC1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one
SMILESCOCCn1c(Cn2cccc(C)c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C16H23N5O2/c1-11-4-3-5-20(16(11)22)10-14-18-19-15(12-8-13(17)9-12)21(14)6-7-23-2/h3-5,12-13H,6-10,17H2,1-2H3
InChIKeyHDHWKRDTLLWTKE-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.65
Rot. Bonds6

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

1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one (PubChem CID 91774455) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one
PubChem CID91774455
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one
SMILESCOCCn1c(Cn2cccc(C)c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C16H23N5O2/c1-11-4-3-5-20(16(11)22)10-14-18-19-15(12-8-13(17)9-12)21(14)6-7-23-2/h3-5,12-13H,6-10,17H2,1-2H3
InChIKeyHDHWKRDTLLWTKE-UHFFFAOYSA-N
XLogP0.65
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.65
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-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one (CID 91774455) is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one is COCCn1c(Cn2cccc(C)c2=O)nnc1C1CC(N)C1.
What is the InChIKey of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one?
The InChIKey is HDHWKRDTLLWTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-4-3-5-20(16(11)22)10-14-18-19-15(12-8-13(17)9-12)21(14)6-7-23-2/h3-5,12-13H,6-10,17H2,1-2H3.
What are the key properties of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one?
1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one has a molecular weight of 317.39 g/mol, XLogP of 0.65, 6 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-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 91774455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).