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

C9H18N6O2 — CID 15116926

IUPAC4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCN(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C9H18N6O2/c1-9(2,3)11-7(16)15-8(17)14(10)6(12-15)13(4)5/h10H2,1-5H3,(H,11,16)
InChIKeySWOHEJLSOIJHHA-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.82
Rot. Bonds1

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

4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 15116926) has the molecular formula C9H18N6O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID15116926
Molecular FormulaC9H18N6O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCN(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C9H18N6O2/c1-9(2,3)11-7(16)15-8(17)14(10)6(12-15)13(4)5/h10H2,1-5H3,(H,11,16)
InChIKeySWOHEJLSOIJHHA-UHFFFAOYSA-N
XLogP-0.82
TPSA98.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide (CID 15116926) is 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide is CN(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is SWOHEJLSOIJHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O2/c1-9(2,3)11-7(16)15-8(17)14(10)6(12-15)13(4)5/h10H2,1-5H3,(H,11,16).
What are the key properties of 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 242.28 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-3-(dimethylamino)-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 15116926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).