3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one

C11H13N5O — CID 4962893

IUPAC3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESNc1nnc(CCc2ccccc2)c(=O)n1N
InChIInChI=1S/C11H13N5O/c12-11-15-14-9(10(17)16(11)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,15)
InChIKeyZINFLYVMNNCCAM-UHFFFAOYSA-N
MW231.26 g/mol
LogP-0.28
Rot. Bonds3

About 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one

3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one (PubChem CID 4962893) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one
PubChem CID4962893
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESNc1nnc(CCc2ccccc2)c(=O)n1N
InChIInChI=1S/C11H13N5O/c12-11-15-14-9(10(17)16(11)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,15)
InChIKeyZINFLYVMNNCCAM-UHFFFAOYSA-N
XLogP-0.28
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-0.28
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-(2-phenylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one (CID 4962893) is 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one is Nc1nnc(CCc2ccccc2)c(=O)n1N.
What is the InChIKey of 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one?
The InChIKey is ZINFLYVMNNCCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-11-15-14-9(10(17)16(11)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,15).
What are the key properties of 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one?
3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one has a molecular weight of 231.26 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 4962893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).