1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine

C13H16N4 — CID 564511

IUPAC1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/c1ccccc1
InChIInChI=1S/C13H16N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,15,16,17)/b14-9+
InChIKeyICYUPBATEXFUGV-NTEUORMPSA-N
MW228.30 g/mol
LogP2.85
Rot. Bonds2

About 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine

1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine (PubChem CID 564511) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine.

Molecular Properties

Compound Name1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine
PubChem CID564511
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/c1ccccc1
InChIInChI=1S/C13H16N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,15,16,17)/b14-9+
InChIKeyICYUPBATEXFUGV-NTEUORMPSA-N
XLogP2.85
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine?
The IUPAC name of 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine (CID 564511) is 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine.
What is the SMILES notation for 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine?
The canonical SMILES for 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine is CC(C)(C)c1n[nH]nc1/C=N/c1ccccc1.
What is the InChIKey of 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine?
The InChIKey is ICYUPBATEXFUGV-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,15,16,17)/b14-9+.
What are the key properties of 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine?
1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine has a molecular weight of 228.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2H-triazol-4-yl)-N-phenylmethanimine is sourced from PubChem (CID 564511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).