3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one

C14H18N4O — CID 135453663

IUPAC3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H18N4O/c1-14(2,3)11-12(19)16-13(18-17-11)15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,15,16,18,19)
InChIKeyQQIHUUPYNZZHDB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.07
Rot. Bonds3

About 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one

3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 135453663) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID135453663
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H18N4O/c1-14(2,3)11-12(19)16-13(18-17-11)15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,15,16,18,19)
InChIKeyQQIHUUPYNZZHDB-UHFFFAOYSA-N
XLogP2.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 135453663) is 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(NCc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is QQIHUUPYNZZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-14(2,3)11-12(19)16-13(18-17-11)15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,15,16,18,19).
What are the key properties of 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135453663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).