4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate

C12H14N5O- — CID 4744985

IUPAC4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate
SMILESCC(C)(C)c1ccc(C([O-])=Nc2nn[nH]n2)cc1
InChIInChI=1S/C12H15N5O/c1-12(2,3)9-6-4-8(5-7-9)10(18)13-11-14-16-17-15-11/h4-7H,1-3H3,(H2,13,14,15,16,17,18)/p-1
InChIKeyMRFIRTVUDGMOMT-UHFFFAOYSA-M
MW244.28 g/mol
LogP0.94
Rot. Bonds2

About 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate

4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate (PubChem CID 4744985) has the molecular formula C12H14N5O- and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate.

Molecular Properties

Compound Name4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate
PubChem CID4744985
Molecular FormulaC12H14N5O-
Molecular Weight244.28 g/mol
Exact Mass244.12
IUPAC Name4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate
SMILESCC(C)(C)c1ccc(C([O-])=Nc2nn[nH]n2)cc1
InChIInChI=1S/C12H15N5O/c1-12(2,3)9-6-4-8(5-7-9)10(18)13-11-14-16-17-15-11/h4-7H,1-3H3,(H2,13,14,15,16,17,18)/p-1
InChIKeyMRFIRTVUDGMOMT-UHFFFAOYSA-M
XLogP0.94
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate?
The IUPAC name of 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate (CID 4744985) is 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate.
What is the SMILES notation for 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate?
The canonical SMILES for 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate is CC(C)(C)c1ccc(C([O-])=Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate?
The InChIKey is MRFIRTVUDGMOMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N5O/c1-12(2,3)9-6-4-8(5-7-9)10(18)13-11-14-16-17-15-11/h4-7H,1-3H3,(H2,13,14,15,16,17,18)/p-1.
What are the key properties of 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate?
4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate has a molecular weight of 244.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2H-tetrazol-5-yl)benzenecarboximidate is sourced from PubChem (CID 4744985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).