3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one

C10H17N3O — CID 76839460

IUPAC3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one
SMILESCCC(C)N1/C=N\C=CC(=O)NCC1
InChIInChI=1S/C10H17N3O/c1-3-9(2)13-7-6-12-10(14)4-5-11-8-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,14)/b5-4?,11-8-
InChIKeyQDFOMMZZUBKVAW-SGLUMHGESA-N
MW195.27 g/mol
LogP0.76
Rot. Bonds2

About 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one

3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one (PubChem CID 76839460) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one.

Molecular Properties

Compound Name3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one
PubChem CID76839460
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one
SMILESCCC(C)N1/C=N\C=CC(=O)NCC1
InChIInChI=1S/C10H17N3O/c1-3-9(2)13-7-6-12-10(14)4-5-11-8-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,14)/b5-4?,11-8-
InChIKeyQDFOMMZZUBKVAW-SGLUMHGESA-N
XLogP0.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one?
The IUPAC name of 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one (CID 76839460) is 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one.
What is the SMILES notation for 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one?
The canonical SMILES for 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one is CCC(C)N1/C=N\C=CC(=O)NCC1.
What is the InChIKey of 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one?
The InChIKey is QDFOMMZZUBKVAW-SGLUMHGESA-N. The full InChI is InChI=1S/C10H17N3O/c1-3-9(2)13-7-6-12-10(14)4-5-11-8-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,14)/b5-4?,11-8-.
What are the key properties of 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one?
3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one has a molecular weight of 195.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one is sourced from PubChem (CID 76839460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).