5-tert-butyl-1-(4-iodophenyl)triazol-4-amine

C12H15IN4 — CID 79501040

IUPAC5-tert-butyl-1-(4-iodophenyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(I)cc1
InChIInChI=1S/C12H15IN4/c1-12(2,3)10-11(14)15-16-17(10)9-6-4-8(13)5-7-9/h4-7H,14H2,1-3H3
InChIKeyPGAXWXMOAXCSIB-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.75
Rot. Bonds1

About 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine

5-tert-butyl-1-(4-iodophenyl)triazol-4-amine (PubChem CID 79501040) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-(4-iodophenyl)triazol-4-amine
PubChem CID79501040
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name5-tert-butyl-1-(4-iodophenyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(I)cc1
InChIInChI=1S/C12H15IN4/c1-12(2,3)10-11(14)15-16-17(10)9-6-4-8(13)5-7-9/h4-7H,14H2,1-3H3
InChIKeyPGAXWXMOAXCSIB-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine (CID 79501040) is 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine is CC(C)(C)c1c(N)nnn1-c1ccc(I)cc1.
What is the InChIKey of 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine?
The InChIKey is PGAXWXMOAXCSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4/c1-12(2,3)10-11(14)15-16-17(10)9-6-4-8(13)5-7-9/h4-7H,14H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine?
5-tert-butyl-1-(4-iodophenyl)triazol-4-amine has a molecular weight of 342.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-iodophenyl)triazol-4-amine is sourced from PubChem (CID 79501040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).