3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one

C7H13N5O — CID 15357018

IUPAC3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N)n(N)c1=O
InChIInChI=1S/C7H13N5O/c1-7(2,3)4-5(13)12(9)6(8)11-10-4/h9H2,1-3H3,(H2,8,11)
InChIKeyNHUBPEDEDQUGRF-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.77
Rot. Bonds

About 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one

3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one (PubChem CID 15357018) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one
PubChem CID15357018
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N)n(N)c1=O
InChIInChI=1S/C7H13N5O/c1-7(2,3)4-5(13)12(9)6(8)11-10-4/h9H2,1-3H3,(H2,8,11)
InChIKeyNHUBPEDEDQUGRF-UHFFFAOYSA-N
XLogP-0.77
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.77
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-tert-butyl-1,2,4-triazin-5-one?
The IUPAC name of 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one (CID 15357018) is 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one?
The canonical SMILES for 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N)n(N)c1=O.
What is the InChIKey of 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one?
The InChIKey is NHUBPEDEDQUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-7(2,3)4-5(13)12(9)6(8)11-10-4/h9H2,1-3H3,(H2,8,11).
What are the key properties of 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one?
3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one has a molecular weight of 183.21 g/mol, XLogP of -0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-tert-butyl-1,2,4-triazin-5-one is sourced from PubChem (CID 15357018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).