4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one

C11H14N4OS — CID 22757952

IUPAC4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(-c2cccs2)c(=O)n1N
InChIInChI=1S/C11H14N4OS/c1-11(2,3)10-14-13-8(9(16)15(10)12)7-5-4-6-17-7/h4-6H,12H2,1-3H3
InChIKeyLQANPMBHLAMPQP-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.38
Rot. Bonds1

About 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one

4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one (PubChem CID 22757952) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one
PubChem CID22757952
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(-c2cccs2)c(=O)n1N
InChIInChI=1S/C11H14N4OS/c1-11(2,3)10-14-13-8(9(16)15(10)12)7-5-4-6-17-7/h4-6H,12H2,1-3H3
InChIKeyLQANPMBHLAMPQP-UHFFFAOYSA-N
XLogP1.38
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one (CID 22757952) is 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one is CC(C)(C)c1nnc(-c2cccs2)c(=O)n1N.
What is the InChIKey of 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one?
The InChIKey is LQANPMBHLAMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-11(2,3)10-14-13-8(9(16)15(10)12)7-5-4-6-17-7/h4-6H,12H2,1-3H3.
What are the key properties of 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one?
4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one has a molecular weight of 250.33 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-tert-butyl-6-thiophen-2-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 22757952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).