1-propan-2-yl-4,5-dihydrotriazin-6-one

C6H11N3O — CID 20785820

IUPAC1-propan-2-yl-4,5-dihydrotriazin-6-one
SMILESCC(C)N1N=NCCC1=O
InChIInChI=1S/C6H11N3O/c1-5(2)9-6(10)3-4-7-8-9/h5H,3-4H2,1-2H3
InChIKeyBKEPGGGPDYKLMM-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.99
Rot. Bonds1

About 1-propan-2-yl-4,5-dihydrotriazin-6-one

1-propan-2-yl-4,5-dihydrotriazin-6-one (PubChem CID 20785820) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-propan-2-yl-4,5-dihydrotriazin-6-one.

Molecular Properties

Compound Name1-propan-2-yl-4,5-dihydrotriazin-6-one
PubChem CID20785820
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name1-propan-2-yl-4,5-dihydrotriazin-6-one
SMILESCC(C)N1N=NCCC1=O
InChIInChI=1S/C6H11N3O/c1-5(2)9-6(10)3-4-7-8-9/h5H,3-4H2,1-2H3
InChIKeyBKEPGGGPDYKLMM-UHFFFAOYSA-N
XLogP0.99
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4,5-dihydrotriazin-6-one?
The IUPAC name of 1-propan-2-yl-4,5-dihydrotriazin-6-one (CID 20785820) is 1-propan-2-yl-4,5-dihydrotriazin-6-one.
What is the SMILES notation for 1-propan-2-yl-4,5-dihydrotriazin-6-one?
The canonical SMILES for 1-propan-2-yl-4,5-dihydrotriazin-6-one is CC(C)N1N=NCCC1=O.
What is the InChIKey of 1-propan-2-yl-4,5-dihydrotriazin-6-one?
The InChIKey is BKEPGGGPDYKLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-5(2)9-6(10)3-4-7-8-9/h5H,3-4H2,1-2H3.
What are the key properties of 1-propan-2-yl-4,5-dihydrotriazin-6-one?
1-propan-2-yl-4,5-dihydrotriazin-6-one has a molecular weight of 141.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4,5-dihydrotriazin-6-one is sourced from PubChem (CID 20785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).