N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C15H27N5O — CID 42274663

IUPACN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCCC(CC)CN1CCc2nnc(CNC(C)=O)n2CC1
InChIInChI=1S/C15H27N5O/c1-4-13(5-2)11-19-7-6-14-17-18-15(10-16-12(3)21)20(14)9-8-19/h13H,4-11H2,1-3H3,(H,16,21)
InChIKeyUDBGSLNPCPAFGL-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.21
Rot. Bonds6

About N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 42274663) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID42274663
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC NameN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCCC(CC)CN1CCc2nnc(CNC(C)=O)n2CC1
InChIInChI=1S/C15H27N5O/c1-4-13(5-2)11-19-7-6-14-17-18-15(10-16-12(3)21)20(14)9-8-19/h13H,4-11H2,1-3H3,(H,16,21)
InChIKeyUDBGSLNPCPAFGL-UHFFFAOYSA-N
XLogP1.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 42274663) is N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is CCC(CC)CN1CCc2nnc(CNC(C)=O)n2CC1.
What is the InChIKey of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is UDBGSLNPCPAFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-4-13(5-2)11-19-7-6-14-17-18-15(10-16-12(3)21)20(14)9-8-19/h13H,4-11H2,1-3H3,(H,16,21).
What are the key properties of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 293.41 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 42274663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).