2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide

C9H17N5O2 — CID 67875921

IUPAC2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide
SMILESCNc1nn(C(C)(C)C)c(=O)n1CC(N)=O
InChIInChI=1S/C9H17N5O2/c1-9(2,3)14-8(16)13(5-6(10)15)7(11-4)12-14/h5H2,1-4H3,(H2,10,15)(H,11,12)
InChIKeyINKLRFRVRKAVAO-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.67
Rot. Bonds3

About 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide

2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide (PubChem CID 67875921) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide
PubChem CID67875921
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide
SMILESCNc1nn(C(C)(C)C)c(=O)n1CC(N)=O
InChIInChI=1S/C9H17N5O2/c1-9(2,3)14-8(16)13(5-6(10)15)7(11-4)12-14/h5H2,1-4H3,(H2,10,15)(H,11,12)
InChIKeyINKLRFRVRKAVAO-UHFFFAOYSA-N
XLogP-0.67
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide (CID 67875921) is 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide is CNc1nn(C(C)(C)C)c(=O)n1CC(N)=O.
What is the InChIKey of 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide?
The InChIKey is INKLRFRVRKAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)14-8(16)13(5-6(10)15)7(11-4)12-14/h5H2,1-4H3,(H2,10,15)(H,11,12).
What are the key properties of 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide?
2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide has a molecular weight of 227.27 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(methylamino)-5-oxo-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 67875921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).