3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one

C7H12N4O — CID 163979969

IUPAC3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one
SMILESC=Nn1c(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C7H12N4O/c1-7(2,3)5-9-10-6(12)11(5)8-4/h4H2,1-3H3,(H,10,12)
InChIKeySXNGCVMSFLZPJL-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.33
Rot. Bonds1

About 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one

3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one (PubChem CID 163979969) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one
PubChem CID163979969
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one
SMILESC=Nn1c(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C7H12N4O/c1-7(2,3)5-9-10-6(12)11(5)8-4/h4H2,1-3H3,(H,10,12)
InChIKeySXNGCVMSFLZPJL-UHFFFAOYSA-N
XLogP0.33
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one (CID 163979969) is 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one is C=Nn1c(C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one?
The InChIKey is SXNGCVMSFLZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-7(2,3)5-9-10-6(12)11(5)8-4/h4H2,1-3H3,(H,10,12).
What are the key properties of 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one?
3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one has a molecular weight of 168.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(methylideneamino)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 163979969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).