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

C9H17N5O2 — CID 15055964

IUPACN-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)NC(C)(C)C)c(=O)n1C
InChIInChI=1S/C9H17N5O2/c1-9(2,3)11-7(15)14-8(16)13(5)6(10-4)12-14/h1-5H3,(H,10,12)(H,11,15)
InChIKeyWWNKUKCHKDGCIM-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.02
Rot. Bonds1

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

N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 15055964) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID15055964
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC NameN-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)NC(C)(C)C)c(=O)n1C
InChIInChI=1S/C9H17N5O2/c1-9(2,3)11-7(15)14-8(16)13(5)6(10-4)12-14/h1-5H3,(H,10,12)(H,11,15)
InChIKeyWWNKUKCHKDGCIM-UHFFFAOYSA-N
XLogP-0.02
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (CID 15055964) is N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is CNc1nn(C(=O)NC(C)(C)C)c(=O)n1C.
What is the InChIKey of N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is WWNKUKCHKDGCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)11-7(15)14-8(16)13(5)6(10-4)12-14/h1-5H3,(H,10,12)(H,11,15).
What are the key properties of N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 227.27 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 15055964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).