4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde

C8H14N4O — CID 83876124

IUPAC4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCNc1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C8H14N4O/c1-8(2,3)12-6(5-13)10-11-7(12)9-4/h5H,1-4H3,(H,9,11)
InChIKeyVRXRNJLWJCKNQU-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.89
Rot. Bonds2

About 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde

4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83876124) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
PubChem CID83876124
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCNc1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C8H14N4O/c1-8(2,3)12-6(5-13)10-11-7(12)9-4/h5H,1-4H3,(H,9,11)
InChIKeyVRXRNJLWJCKNQU-UHFFFAOYSA-N
XLogP0.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde (CID 83876124) is 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde is CNc1nnc(C=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is VRXRNJLWJCKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)12-6(5-13)10-11-7(12)9-4/h5H,1-4H3,(H,9,11).
What are the key properties of 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 182.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(methylamino)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83876124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).