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

C18H27N7O4 — CID 166598619

IUPACformic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCCn2cncn2)Cc2nnc(C3CCOCC3)n21.O=CO
InChIInChI=1S/C17H25N7O2.CH2O2/c1-13-9-22(16(25)3-2-6-23-12-18-11-19-23)10-15-20-21-17(24(13)15)14-4-7-26-8-5-14;2-1-3/h11-14H,2-10H2,1H3;1H,(H,2,3)/t13-;/m0./s1
InChIKeyXFRUCKUEGLRUIF-ZOWNYOTGSA-N
MW405.46 g/mol
LogP0.85
Rot. Bonds5

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

formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 166598619) has the molecular formula C18H27N7O4 and a molecular weight of 405.46 g/mol. Its IUPAC name is formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Nameformic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID166598619
Molecular FormulaC18H27N7O4
Molecular Weight405.46 g/mol
Exact Mass405.21
IUPAC Nameformic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCCn2cncn2)Cc2nnc(C3CCOCC3)n21.O=CO
InChIInChI=1S/C17H25N7O2.CH2O2/c1-13-9-22(16(25)3-2-6-23-12-18-11-19-23)10-15-20-21-17(24(13)15)14-4-7-26-8-5-14;2-1-3/h11-14H,2-10H2,1H3;1H,(H,2,3)/t13-;/m0./s1
InChIKeyXFRUCKUEGLRUIF-ZOWNYOTGSA-N
XLogP0.85
TPSA128.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 166598619) is formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is C[C@H]1CN(C(=O)CCCn2cncn2)Cc2nnc(C3CCOCC3)n21.O=CO.
What is the InChIKey of formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is XFRUCKUEGLRUIF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H25N7O2.CH2O2/c1-13-9-22(16(25)3-2-6-23-12-18-11-19-23)10-15-20-21-17(24(13)15)14-4-7-26-8-5-14;2-1-3/h11-14H,2-10H2,1H3;1H,(H,2,3)/t13-;/m0./s1.
What are the key properties of formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 405.46 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 166598619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).