4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide

C9H17N5O2 — CID 22635269

IUPAC4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCc1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C9H17N5O2/c1-5-6-12-14(8(16)13(6)10)7(15)11-9(2,3)4/h5,10H2,1-4H3,(H,11,15)
InChIKeyGNXRWWOBKDLLEG-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.32
Rot. Bonds1

About 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide

4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 22635269) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID22635269
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCCc1nn(C(=O)NC(C)(C)C)c(=O)n1N
InChIInChI=1S/C9H17N5O2/c1-5-6-12-14(8(16)13(6)10)7(15)11-9(2,3)4/h5,10H2,1-4H3,(H,11,15)
InChIKeyGNXRWWOBKDLLEG-UHFFFAOYSA-N
XLogP-0.32
TPSA94.94 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 ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 22635269) is 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide is CCc1nn(C(=O)NC(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is GNXRWWOBKDLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-5-6-12-14(8(16)13(6)10)7(15)11-9(2,3)4/h5,10H2,1-4H3,(H,11,15).
What are the key properties of 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide?
4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 227.27 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 22635269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).