1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide

C7H12N4O2 — CID 131154434

IUPAC1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)NO)n1
InChIInChI=1S/C7H12N4O2/c1-7(2,3)11-4-8-5(9-11)6(12)10-13/h4,13H,1-3H3,(H,10,12)
InChIKeyDKSNGGLOKUPNDN-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.15
Rot. Bonds1

About 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide

1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide (PubChem CID 131154434) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide
PubChem CID131154434
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)NO)n1
InChIInChI=1S/C7H12N4O2/c1-7(2,3)11-4-8-5(9-11)6(12)10-13/h4,13H,1-3H3,(H,10,12)
InChIKeyDKSNGGLOKUPNDN-UHFFFAOYSA-N
XLogP0.15
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide (CID 131154434) is 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide is CC(C)(C)n1cnc(C(=O)NO)n1.
What is the InChIKey of 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide?
The InChIKey is DKSNGGLOKUPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-7(2,3)11-4-8-5(9-11)6(12)10-13/h4,13H,1-3H3,(H,10,12).
What are the key properties of 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide?
1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide has a molecular weight of 184.20 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 131154434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).