3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one

C6H11N5O — CID 22611120

IUPAC3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCC(C)c1nnc(N)n(N)c1=O
InChIInChI=1S/C6H11N5O/c1-3(2)4-5(12)11(8)6(7)10-9-4/h3H,8H2,1-2H3,(H2,7,10)
InChIKeyKPHNKSOTHWEVRT-UHFFFAOYSA-N
MW169.19 g/mol
LogP-0.94
Rot. Bonds1

About 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one

3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one (PubChem CID 22611120) has the molecular formula C6H11N5O and a molecular weight of 169.19 g/mol. Its IUPAC name is 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one
PubChem CID22611120
Molecular FormulaC6H11N5O
Molecular Weight169.19 g/mol
Exact Mass169.10
IUPAC Name3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCC(C)c1nnc(N)n(N)c1=O
InChIInChI=1S/C6H11N5O/c1-3(2)4-5(12)11(8)6(7)10-9-4/h3H,8H2,1-2H3,(H2,7,10)
InChIKeyKPHNKSOTHWEVRT-UHFFFAOYSA-N
XLogP-0.94
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one?
The IUPAC name of 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one (CID 22611120) is 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one?
The canonical SMILES for 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one is CC(C)c1nnc(N)n(N)c1=O.
What is the InChIKey of 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one?
The InChIKey is KPHNKSOTHWEVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O/c1-3(2)4-5(12)11(8)6(7)10-9-4/h3H,8H2,1-2H3,(H2,7,10).
What are the key properties of 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one?
3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one has a molecular weight of 169.19 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-propan-2-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 22611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).