4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide

C8H16N6O2 — CID 15116911

IUPAC4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C8H16N6O2/c1-8(2,3)11-6(15)14-7(16)13(9)5(10-4)12-14/h9H2,1-4H3,(H,10,12)(H,11,15)
InChIKeyMBQGWSQLVSAYAU-UHFFFAOYSA-N
MW228.26 g/mol
LogP-0.84
Rot. Bonds1

About 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide

4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 15116911) has the molecular formula C8H16N6O2 and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID15116911
Molecular FormulaC8H16N6O2
Molecular Weight228.26 g/mol
Exact Mass228.13
IUPAC Name4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C8H16N6O2/c1-8(2,3)11-6(15)14-7(16)13(9)5(10-4)12-14/h9H2,1-4H3,(H,10,12)(H,11,15)
InChIKeyMBQGWSQLVSAYAU-UHFFFAOYSA-N
XLogP-0.84
TPSA106.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (CID 15116911) is 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is CNc1nn(C(=O)NC(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is MBQGWSQLVSAYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O2/c1-8(2,3)11-6(15)14-7(16)13(9)5(10-4)12-14/h9H2,1-4H3,(H,10,12)(H,11,15).
What are the key properties of 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 228.26 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 15116911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).