formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone

C17H28N4O4 — CID 166598292

IUPACformic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2n1[C@@H](CC(C)C)CN(C(=O)C1CCOCC1)C2.O=CO
InChIInChI=1S/C16H26N4O2.CH2O2/c1-11(2)8-14-9-19(10-15-18-17-12(3)20(14)15)16(21)13-4-6-22-7-5-13;2-1-3/h11,13-14H,4-10H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyNXIYJFBGFWFMOG-UQKRIMTDSA-N
MW352.44 g/mol
LogP1.64
Rot. Bonds3

About formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone

formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone (PubChem CID 166598292) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Nameformic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
PubChem CID166598292
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nameformic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2n1[C@@H](CC(C)C)CN(C(=O)C1CCOCC1)C2.O=CO
InChIInChI=1S/C16H26N4O2.CH2O2/c1-11(2)8-14-9-19(10-15-18-17-12(3)20(14)15)16(21)13-4-6-22-7-5-13;2-1-3/h11,13-14H,4-10H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyNXIYJFBGFWFMOG-UQKRIMTDSA-N
XLogP1.64
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The IUPAC name of formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone (CID 166598292) is formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The canonical SMILES for formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone is Cc1nnc2n1[C@@H](CC(C)C)CN(C(=O)C1CCOCC1)C2.O=CO.
What is the InChIKey of formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The InChIKey is NXIYJFBGFWFMOG-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H26N4O2.CH2O2/c1-11(2)8-14-9-19(10-15-18-17-12(3)20(14)15)16(21)13-4-6-22-7-5-13;2-1-3/h11,13-14H,4-10H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1.
What are the key properties of formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 166598292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).