5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C15H22N6O — CID 56902786

IUPAC5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCN1Cc2nnc(C3CCOCC3)n2C(Cc2cnc[nH]2)C1
InChIInChI=1S/C15H22N6O/c1-20-8-13(6-12-7-16-10-17-12)21-14(9-20)18-19-15(21)11-2-4-22-5-3-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,17)
InChIKeyHNNITKCAIXXTGF-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.12
Rot. Bonds3

About 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 56902786) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID56902786
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCN1Cc2nnc(C3CCOCC3)n2C(Cc2cnc[nH]2)C1
InChIInChI=1S/C15H22N6O/c1-20-8-13(6-12-7-16-10-17-12)21-14(9-20)18-19-15(21)11-2-4-22-5-3-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,17)
InChIKeyHNNITKCAIXXTGF-UHFFFAOYSA-N
XLogP1.12
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 56902786) is 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CN1Cc2nnc(C3CCOCC3)n2C(Cc2cnc[nH]2)C1.
What is the InChIKey of 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is HNNITKCAIXXTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-20-8-13(6-12-7-16-10-17-12)21-14(9-20)18-19-15(21)11-2-4-22-5-3-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,17).
What are the key properties of 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 302.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylmethyl)-7-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 56902786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).